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Antide (acetate)

CAT: 0926-AAB09210-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AAB09210-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
625092-10-6
Smiles
CC (C) CC (C (=O) NC (CCCCNC (C) C) C (=O) N1CCCC1C (=O) NC (C) C (=O) N) NC (=O) C (CCCCNC (=O) C2=CN=CC=C2) NC (=O) C (CCCCNC (=O) C3=CN=CC=C3) NC (=O) C (CO) NC (=O) C (CC4=CN=CC=C4) NC (=O) C (CC5=CC=C (C=C5) Cl) NC (=O) C (CC6=CC7=CC=CC=C7C=C6) NC (=O) C.CC (=O) O
Molecular Formula
C84H112ClN17O16
Molecular Weight
1,651.3 g/mol
Controlled
No

Chemical Information

Antide Acetate
CAS Number625092-10-6
PubChem CID145707467
IUPAC NameN-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide;acetic acid
Molecular FormulaC84H112ClN17O16
Molecular Weight1651.3
Topological Polar Surface Area492
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count20
Rotatable Bond Count46
Heavy Atom Count118
Formal Charge0
Complexity3140
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CCCCNC(=O)C3=CN=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C.CC(=O)O
InChI
InChI=1S/C82H108ClN17O14.C2H4O2/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55;1-2(3)4/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111);1H3,(H,3,4)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+;/m1./s1
InChIKey
RHBDDEILKDGLGU-OHURHHEJSA-N
Chemical Structure
2D Structure
2D structure of Antide Acetate
CAS: 625092-10-6
CID: 145707467
Formula: C84H112ClN17O16
MW: 1651.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1651.3
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count20
Rotatable Bond Count46
Exact Mass1649.8161482
Monoisotopic Mass1649.8161482
Topological Polar Surface Area492 Ų
Heavy Atom Count118
Formal Charge0
Complexity3140
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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