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

C38H36N4O4 — CID 71462831

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccc3ncccc3c2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C38H36N4O4/c1-42-32-23-28(36(45)41-38(19-5-20-38)37(46)40-29-14-9-24(10-15-29)11-18-33(43)44)12-16-30(32)34(25-6-2-3-7-25)35(42)27-13-17-31-26(22-27)8-4-21-39-31/h4,8-18,21-23,25H,2-3,5-7,19-20H2,1H3,(H,40,46)(H,41,45)(H,43,44)/b18-11+
InChIKeyOSRWABOJZUEBDO-WOJGMQOQSA-N
MW612.73 g/mol
LogP7.44
Rot. Bonds8

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

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71462831) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71462831
Molecular FormulaC38H36N4O4
Molecular Weight612.73 g/mol
Exact Mass612.27
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccc3ncccc3c2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C38H36N4O4/c1-42-32-23-28(36(45)41-38(19-5-20-38)37(46)40-29-14-9-24(10-15-29)11-18-33(43)44)12-16-30(32)34(25-6-2-3-7-25)35(42)27-13-17-31-26(22-27)8-4-21-39-31/h4,8-18,21-23,25H,2-3,5-7,19-20H2,1H3,(H,40,46)(H,41,45)(H,43,44)/b18-11+
InChIKeyOSRWABOJZUEBDO-WOJGMQOQSA-N
XLogP7.44
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 57.44
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-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71462831) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccc3ncccc3c2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is OSRWABOJZUEBDO-WOJGMQOQSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-42-32-23-28(36(45)41-38(19-5-20-38)37(46)40-29-14-9-24(10-15-29)11-18-33(43)44)12-16-30(32)34(25-6-2-3-7-25)35(42)27-13-17-31-26(22-27)8-4-21-39-31/h4,8-18,21-23,25H,2-3,5-7,19-20H2,1H3,(H,40,46)(H,41,45)(H,43,44)/b18-11+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 612.73 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71462831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).