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PG 931

CAT: 0926-SBB43081-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SBB43081-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
667430-81-1
Smiles
CCCCC (C (=O) NC1CC (=O) NCCCCC (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C2CCCN2C1=O) CC3=CC=CC=C3) CCCN=C (N) N) CC4=CNC5=CC=CC=C54) C (=O) N6CCCC6C (=O) NC (C (C) C) C (=O) N) NC (=O) C
Molecular Formula
C59H85N15O11
Molecular Weight
1,180.4 g/mol
Controlled
No

Chemical Information

(2S)-1-[(3S,11S,14S,17S,20S,23S)-3-(2-acetamidohexanoylamino)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carbonyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CAS Number667430-81-1
PubChem CID90489007
IUPAC Name(2S)-1-[(3S,11S,14S,17S,20S,23S)-3-(2-acetamidohexanoylamino)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carbonyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC59H85N15O11
Molecular Weight1180.4
XLogP1.3
Topological Polar Surface Area397
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count12
Rotatable Bond Count19
Heavy Atom Count85
Formal Charge0
Complexity2380
SMILES
CCCCC(C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C
InChI
InChI=1S/C59H85N15O11/c1-5-6-20-40(66-35(4)75)51(78)71-45-32-48(76)63-26-13-12-22-42(57(84)73-28-16-25-47(73)56(83)72-49(34(2)3)50(60)77)68-54(81)44(31-37-33-65-39-21-11-10-19-38(37)39)69-52(79)41(23-14-27-64-59(61)62)67-53(80)43(30-36-17-8-7-9-18-36)70-55(82)46-24-15-29-74(46)58(45)85/h7-11,17-19,21,33-34,40-47,49,65H,5-6,12-16,20,22-32H2,1-4H3,(H2,60,77)(H,63,76)(H,66,75)(H,67,80)(H,68,81)(H,69,79)(H,70,82)(H,71,78)(H,72,83)(H4,61,62,64)/t40?,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
InChIKey
WOFDJLFPEWSAPJ-RVBGBMFGSA-N
Chemical Structure
2D Structure
2D structure of (2S)-1-[(3S,11S,14S,17S,20S,23S)-3-(2-acetamidohexanoylamino)-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carbonyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CAS: 667430-81-1
CID: 90489007
Formula: C59H85N15O11
MW: 1180.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1180.4
XLogP31.3
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count12
Rotatable Bond Count19
Exact Mass1179.65529859
Monoisotopic Mass1179.65529859
Topological Polar Surface Area397 Ų
Heavy Atom Count85
Formal Charge0
Complexity2380
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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