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

C31H33N5O4S — CID 71452112

IUPAC(E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2csc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C31H33N5O4S/c1-31(2,29(40)33-21-12-8-18(9-13-21)10-15-25(37)38)35-28(39)20-11-14-22-24(16-20)36(3)27(23-17-41-30(32)34-23)26(22)19-6-4-5-7-19/h8-17,19H,4-7H2,1-3H3,(H2,32,34)(H,33,40)(H,35,39)(H,37,38)/b15-10+
InChIKeyORKNVFFDZMOHJH-XNTDXEJSSA-N
MW571.70 g/mol
LogP5.79
Rot. Bonds8

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

(E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71452112) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID71452112
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name(E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2csc(N)n2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C31H33N5O4S/c1-31(2,29(40)33-21-12-8-18(9-13-21)10-15-25(37)38)35-28(39)20-11-14-22-24(16-20)36(3)27(23-17-41-30(32)34-23)26(22)19-6-4-5-7-19/h8-17,19H,4-7H2,1-3H3,(H2,32,34)(H,33,40)(H,35,39)(H,37,38)/b15-10+
InChIKeyORKNVFFDZMOHJH-XNTDXEJSSA-N
XLogP5.79
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.79
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-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-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-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 71452112) is (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2csc(N)n2)c(C2CCCC2)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-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is ORKNVFFDZMOHJH-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-31(2,29(40)33-21-12-8-18(9-13-21)10-15-25(37)38)35-28(39)20-11-14-22-24(16-20)36(3)27(23-17-41-30(32)34-23)26(22)19-6-4-5-7-19/h8-17,19H,4-7H2,1-3H3,(H2,32,34)(H,33,40)(H,35,39)(H,37,38)/b15-10+.
What are the key properties of (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 571.70 g/mol, XLogP of 5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[2-(2-amino-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71452112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).