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

C33H35N5O4S — CID 71450294

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C33H35N5O4S/c1-34-32-36-25(19-43-32)29-28(21-6-3-4-7-21)24-14-11-22(18-26(24)38(29)2)30(41)37-33(16-5-17-33)31(42)35-23-12-8-20(9-13-23)10-15-27(39)40/h8-15,18-19,21H,3-7,16-17H2,1-2H3,(H,34,36)(H,35,42)(H,37,41)(H,39,40)/b15-10+
InChIKeyGWGJZZOHFQSTTK-XNTDXEJSSA-N
MW597.74 g/mol
LogP6.39
Rot. Bonds9

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

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450294) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450294
Molecular FormulaC33H35N5O4S
Molecular Weight597.74 g/mol
Exact Mass597.24
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C33H35N5O4S/c1-34-32-36-25(19-43-32)29-28(21-6-3-4-7-21)24-14-11-22(18-26(24)38(29)2)30(41)37-33(16-5-17-33)31(42)35-23-12-8-20(9-13-23)10-15-27(39)40/h8-15,18-19,21H,3-7,16-17H2,1-2H3,(H,34,36)(H,35,42)(H,37,41)(H,39,40)/b15-10+
InChIKeyGWGJZZOHFQSTTK-XNTDXEJSSA-N
XLogP6.39
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71450294) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-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-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is CNc1nc(-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-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is GWGJZZOHFQSTTK-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-34-32-36-25(19-43-32)29-28(21-6-3-4-7-21)24-14-11-22(18-26(24)38(29)2)30(41)37-33(16-5-17-33)31(42)35-23-12-8-20(9-13-23)10-15-27(39)40/h8-15,18-19,21H,3-7,16-17H2,1-2H3,(H,34,36)(H,35,42)(H,37,41)(H,39,40)/b15-10+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 597.74 g/mol, XLogP of 6.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).