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

C34H37N5O4S — CID 71457457

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C34H37N5O4S/c1-38(2)33-36-26(20-44-33)30-29(22-7-4-5-8-22)25-15-12-23(19-27(25)39(30)3)31(42)37-34(17-6-18-34)32(43)35-24-13-9-21(10-14-24)11-16-28(40)41/h9-16,19-20,22H,4-8,17-18H2,1-3H3,(H,35,43)(H,37,42)(H,40,41)/b16-11+
InChIKeyGRBUSGUQRJKIFL-LFIBNONCSA-N
MW611.77 g/mol
LogP6.41
Rot. Bonds9

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

(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71457457) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71457457
Molecular FormulaC34H37N5O4S
Molecular Weight611.77 g/mol
Exact Mass611.26
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C34H37N5O4S/c1-38(2)33-36-26(20-44-33)30-29(22-7-4-5-8-22)25-15-12-23(19-27(25)39(30)3)31(42)37-34(17-6-18-34)32(43)35-24-13-9-21(10-14-24)11-16-28(40)41/h9-16,19-20,22H,4-8,17-18H2,1-3H3,(H,35,43)(H,37,42)(H,40,41)/b16-11+
InChIKeyGRBUSGUQRJKIFL-LFIBNONCSA-N
XLogP6.41
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 56.41
H-Bond Donors ≤ 53
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-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-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-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71457457) is (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is CN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is GRBUSGUQRJKIFL-LFIBNONCSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-38(2)33-36-26(20-44-33)30-29(22-7-4-5-8-22)25-15-12-23(19-27(25)39(30)3)31(42)37-34(17-6-18-34)32(43)35-24-13-9-21(10-14-24)11-16-28(40)41/h9-16,19-20,22H,4-8,17-18H2,1-3H3,(H,35,43)(H,37,42)(H,40,41)/b16-11+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 611.77 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71457457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).