(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C32H35N5O4S — CID 71452113

IUPAC(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)cs1
InChIInChI=1S/C32H35N5O4S/c1-32(2,30(41)34-22-13-9-19(10-14-22)11-16-26(38)39)36-29(40)21-12-15-23-25(17-21)37(4)28(24-18-42-31(33-3)35-24)27(23)20-7-5-6-8-20/h9-18,20H,5-8H2,1-4H3,(H,33,35)(H,34,41)(H,36,40)(H,38,39)/b16-11+
InChIKeyNEGWUKCPSYXOEI-LFIBNONCSA-N
MW585.73 g/mol
LogP6.25
Rot. Bonds9

About (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71452113) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID71452113
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC Name(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)cs1
InChIInChI=1S/C32H35N5O4S/c1-32(2,30(41)34-22-13-9-19(10-14-22)11-16-26(38)39)36-29(40)21-12-15-23-25(17-21)37(4)28(24-18-42-31(33-3)35-24)27(23)20-7-5-6-8-20/h9-18,20H,5-8H2,1-4H3,(H,33,35)(H,34,41)(H,36,40)(H,38,39)/b16-11+
InChIKeyNEGWUKCPSYXOEI-LFIBNONCSA-N
XLogP6.25
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-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-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 71452113) is (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)cs1.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is NEGWUKCPSYXOEI-LFIBNONCSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-32(2,30(41)34-22-13-9-19(10-14-22)11-16-26(38)39)36-29(40)21-12-15-23-25(17-21)37(4)28(24-18-42-31(33-3)35-24)27(23)20-7-5-6-8-20/h9-18,20H,5-8H2,1-4H3,(H,33,35)(H,34,41)(H,36,40)(H,38,39)/b16-11+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 585.73 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71452113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).