4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid

C40H38N6O4 — CID 54761953

IUPAC4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)c2ccc3c(C4CCCCC4)n(-c4ccccc4)nc3c2)cc1
InChIInChI=1S/C40H38N6O4/c47-38(30-18-21-34-35(22-30)44-46(33-14-8-3-9-15-33)37(34)28-12-6-2-7-13-28)43-36(39(48)42-31-19-16-29(17-20-31)40(49)50)23-32-25-45(26-41-32)24-27-10-4-1-5-11-27/h1,3-5,8-11,14-22,25-26,28,36H,2,6-7,12-13,23-24H2,(H,42,48)(H,43,47)(H,49,50)/t36-/m0/s1
InChIKeyWQJDSNXHGIXWPA-BHVANESWSA-N
MW666.78 g/mol
LogP7.00
Rot. Bonds11

About 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid

4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid (PubChem CID 54761953) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid
PubChem CID54761953
Molecular FormulaC40H38N6O4
Molecular Weight666.78 g/mol
Exact Mass666.30
IUPAC Name4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)c2ccc3c(C4CCCCC4)n(-c4ccccc4)nc3c2)cc1
InChIInChI=1S/C40H38N6O4/c47-38(30-18-21-34-35(22-30)44-46(33-14-8-3-9-15-33)37(34)28-12-6-2-7-13-28)43-36(39(48)42-31-19-16-29(17-20-31)40(49)50)23-32-25-45(26-41-32)24-27-10-4-1-5-11-27/h1,3-5,8-11,14-22,25-26,28,36H,2,6-7,12-13,23-24H2,(H,42,48)(H,43,47)(H,49,50)/t36-/m0/s1
InChIKeyWQJDSNXHGIXWPA-BHVANESWSA-N
XLogP7.00
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid (CID 54761953) is 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)c2ccc3c(C4CCCCC4)n(-c4ccccc4)nc3c2)cc1.
What is the InChIKey of 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid?
The InChIKey is WQJDSNXHGIXWPA-BHVANESWSA-N. The full InChI is InChI=1S/C40H38N6O4/c47-38(30-18-21-34-35(22-30)44-46(33-14-8-3-9-15-33)37(34)28-12-6-2-7-13-28)43-36(39(48)42-31-19-16-29(17-20-31)40(49)50)23-32-25-45(26-41-32)24-27-10-4-1-5-11-27/h1,3-5,8-11,14-22,25-26,28,36H,2,6-7,12-13,23-24H2,(H,42,48)(H,43,47)(H,49,50)/t36-/m0/s1.
What are the key properties of 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid?
4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid has a molecular weight of 666.78 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-(1-benzylimidazol-4-yl)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 54761953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).