4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid

C40H41N5O8 — CID 58443463

IUPAC4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NC(=O)C(CC(=O)O)n3cc([C@@](C)(NC(=O)Cc4cccc(-c5ccccc5)c4)C4CCCCC4)nn3)ccc12
InChIInChI=1S/C40H41N5O8/c1-24-30-17-16-29(20-33(30)53-39(52)31(24)21-36(47)48)41-38(51)32(22-37(49)50)45-23-34(43-44-45)40(2,28-14-7-4-8-15-28)42-35(46)19-25-10-9-13-27(18-25)26-11-5-3-6-12-26/h3,5-6,9-13,16-18,20,23,28,32H,4,7-8,14-15,19,21-22H2,1-2H3,(H,41,51)(H,42,46)(H,47,48)(H,49,50)/t32?,40-/m0/s1
InChIKeyLSYZUYZWLQSRAS-AARGLWAYSA-N
MW719.80 g/mol
LogP5.80
Rot. Bonds13

About 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid

4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid (PubChem CID 58443463) has the molecular formula C40H41N5O8 and a molecular weight of 719.80 g/mol. Its IUPAC name is 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid
PubChem CID58443463
Molecular FormulaC40H41N5O8
Molecular Weight719.80 g/mol
Exact Mass719.30
IUPAC Name4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NC(=O)C(CC(=O)O)n3cc([C@@](C)(NC(=O)Cc4cccc(-c5ccccc5)c4)C4CCCCC4)nn3)ccc12
InChIInChI=1S/C40H41N5O8/c1-24-30-17-16-29(20-33(30)53-39(52)31(24)21-36(47)48)41-38(51)32(22-37(49)50)45-23-34(43-44-45)40(2,28-14-7-4-8-15-28)42-35(46)19-25-10-9-13-27(18-25)26-11-5-3-6-12-26/h3,5-6,9-13,16-18,20,23,28,32H,4,7-8,14-15,19,21-22H2,1-2H3,(H,41,51)(H,42,46)(H,47,48)(H,49,50)/t32?,40-/m0/s1
InChIKeyLSYZUYZWLQSRAS-AARGLWAYSA-N
XLogP5.80
TPSA193.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid (CID 58443463) is 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid is Cc1c(CC(=O)O)c(=O)oc2cc(NC(=O)C(CC(=O)O)n3cc([C@@](C)(NC(=O)Cc4cccc(-c5ccccc5)c4)C4CCCCC4)nn3)ccc12.
What is the InChIKey of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid?
The InChIKey is LSYZUYZWLQSRAS-AARGLWAYSA-N. The full InChI is InChI=1S/C40H41N5O8/c1-24-30-17-16-29(20-33(30)53-39(52)31(24)21-36(47)48)41-38(51)32(22-37(49)50)45-23-34(43-44-45)40(2,28-14-7-4-8-15-28)42-35(46)19-25-10-9-13-27(18-25)26-11-5-3-6-12-26/h3,5-6,9-13,16-18,20,23,28,32H,4,7-8,14-15,19,21-22H2,1-2H3,(H,41,51)(H,42,46)(H,47,48)(H,49,50)/t32?,40-/m0/s1.
What are the key properties of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid?
4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid has a molecular weight of 719.80 g/mol, XLogP of 5.80, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58443463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).