5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

C42H41N3O7 — CID 10676196

IUPAC5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C42H41N3O7/c46-38(44-28-21-26(41(49)50)20-27(22-28)42(51)52)33(19-24-11-3-1-4-12-24)45-40(48)37-35-31-17-9-7-15-29(31)34(30-16-8-10-18-32(30)35)36(37)39(47)43-23-25-13-5-2-6-14-25/h1,3-4,7-12,15-18,20-22,25,33-37H,2,5-6,13-14,19,23H2,(H,43,47)(H,44,46)(H,45,48)(H,49,50)(H,51,52)/t33-,34?,35?,36?,37?/m0/s1
InChIKeyURHMUXWEQPHCTI-IOZXTOPCSA-N
MW699.80 g/mol
LogP5.97
Rot. Bonds11

About 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 10676196) has the molecular formula C42H41N3O7 and a molecular weight of 699.80 g/mol. Its IUPAC name is 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID10676196
Molecular FormulaC42H41N3O7
Molecular Weight699.80 g/mol
Exact Mass699.29
IUPAC Name5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C42H41N3O7/c46-38(44-28-21-26(41(49)50)20-27(22-28)42(51)52)33(19-24-11-3-1-4-12-24)45-40(48)37-35-31-17-9-7-15-29(31)34(30-16-8-10-18-32(30)35)36(37)39(47)43-23-25-13-5-2-6-14-25/h1,3-4,7-12,15-18,20-22,25,33-37H,2,5-6,13-14,19,23H2,(H,43,47)(H,44,46)(H,45,48)(H,49,50)(H,51,52)/t33-,34?,35?,36?,37?/m0/s1
InChIKeyURHMUXWEQPHCTI-IOZXTOPCSA-N
XLogP5.97
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 10676196) is 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC2CCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is URHMUXWEQPHCTI-IOZXTOPCSA-N. The full InChI is InChI=1S/C42H41N3O7/c46-38(44-28-21-26(41(49)50)20-27(22-28)42(51)52)33(19-24-11-3-1-4-12-24)45-40(48)37-35-31-17-9-7-15-29(31)34(30-16-8-10-18-32(30)35)36(37)39(47)43-23-25-13-5-2-6-14-25/h1,3-4,7-12,15-18,20-22,25,33-37H,2,5-6,13-14,19,23H2,(H,43,47)(H,44,46)(H,45,48)(H,49,50)(H,51,52)/t33-,34?,35?,36?,37?/m0/s1.
What are the key properties of 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 699.80 g/mol, XLogP of 5.97, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[16-(cyclohexylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 10676196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).