(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C38H38N4O4 — CID 54581813

IUPAC(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccc3ncccc3c2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C38H38N4O4/c1-38(2,37(46)40-29-16-11-24(12-17-29)13-20-33(43)44)41-36(45)28-14-18-30-32(23-28)42(3)35(34(30)25-8-5-4-6-9-25)27-15-19-31-26(22-27)10-7-21-39-31/h7,10-23,25H,4-6,8-9H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b20-13+
InChIKeySMRAIXWQAPUYQX-DEDYPNTBSA-N
MW614.75 g/mol
LogP7.69
Rot. Bonds8

About (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54581813) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54581813
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccc3ncccc3c2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C38H38N4O4/c1-38(2,37(46)40-29-16-11-24(12-17-29)13-20-33(43)44)41-36(45)28-14-18-30-32(23-28)42(3)35(34(30)25-8-5-4-6-9-25)27-15-19-31-26(22-27)10-7-21-39-31/h7,10-23,25H,4-6,8-9H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b20-13+
InChIKeySMRAIXWQAPUYQX-DEDYPNTBSA-N
XLogP7.69
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54581813) is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccc3ncccc3c2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SMRAIXWQAPUYQX-DEDYPNTBSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-38(2,37(46)40-29-16-11-24(12-17-29)13-20-33(43)44)41-36(45)28-14-18-30-32(23-28)42(3)35(34(30)25-8-5-4-6-9-25)27-15-19-31-26(22-27)10-7-21-39-31/h7,10-23,25H,4-6,8-9H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b20-13+.
What are the key properties of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 614.75 g/mol, XLogP of 7.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54581813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).