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CCI-1008

CAT: 0013-GTR19274328-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274328-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CCI-1008 is an agonist of the opioid receptor (opioid receptor) and is applicable for research into neurological disorders.
CAS Number
224785-54-0
Smiles
C ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (CC1=CC=CC=C1) NC (CNC (CNC ([C@H] (CC2=CC=C (O) C=C2) N) =O) =O) =O) =O) CC (C) C) =O) CCCNC (=N) N) =O) CCCNC (=N) N) =O) [C@H] (CC) C) =O) CCCNC (=N) N) (=O) N3[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@@H] (CCCCNC (CCN4C (=O) C=CC4=O) =O) C (N) =O) =O) CC (C) C) =O) CCCCN) =O) CCC3
Molecular Formula
C82H132N26O17
Molecular Weight
1754.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
CAS Number224785-54-0
PubChem CID178421169
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC82H132N26O17
Molecular Weight1754.1
XLogP-1.6
Topological Polar Surface Area708
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count22
Rotatable Bond Count61
Heavy Atom Count125
Formal Charge0
Complexity3630
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C82H132N26O17/c1-7-49(6)68(78(124)103-58(25-17-38-95-82(90)91)79(125)107-39-18-26-62(107)77(123)102-55(22-11-13-34-83)72(118)104-59(41-47(2)3)74(120)99-54(69(85)115)21-12-14-35-92-63(110)33-40-108-66(113)31-32-67(108)114)106-73(119)57(24-16-37-94-81(88)89)100-71(117)56(23-15-36-93-80(86)87)101-75(121)60(42-48(4)5)105-76(122)61(44-50-19-9-8-10-20-50)98-65(112)46-96-64(111)45-97-70(116)53(84)43-51-27-29-52(109)30-28-51/h8-10,19-20,27-32,47-49,53-62,68,109H,7,11-18,21-26,33-46,83-84H2,1-6H3,(H2,85,115)(H,92,110)(H,96,111)(H,97,116)(H,98,112)(H,99,120)(H,100,117)(H,101,121)(H,102,123)(H,103,124)(H,104,118)(H,105,122)(H,106,119)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-/m0/s1
InChIKey
QOPAJTYKMNRURT-PGXMOOCUSA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
CAS: 224785-54-0
CID: 178421169
Formula: C82H132N26O17
MW: 1754.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1754.1
XLogP3-1.6
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count22
Rotatable Bond Count61
Exact Mass1753.02637685
Monoisotopic Mass1753.02637685
Topological Polar Surface Area708 Ų
Heavy Atom Count125
Formal Charge0
Complexity3630
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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