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

C34H35N5O5S — CID 71457456

IUPAC(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C34H35N5O5S/c1-20(40)35-33-37-26(19-45-33)30-29(22-6-3-4-7-22)25-14-11-23(18-27(25)39(30)2)31(43)38-34(16-5-17-34)32(44)36-24-12-8-21(9-13-24)10-15-28(41)42/h8-15,18-19,22H,3-7,16-17H2,1-2H3,(H,36,44)(H,38,43)(H,41,42)(H,35,37,40)/b15-10+
InChIKeyHRACCWZQDBTBFG-XNTDXEJSSA-N
MW625.75 g/mol
LogP6.31
Rot. Bonds9

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

(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71457456) has the molecular formula C34H35N5O5S and a molecular weight of 625.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71457456
Molecular FormulaC34H35N5O5S
Molecular Weight625.75 g/mol
Exact Mass625.24
IUPAC Name(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C34H35N5O5S/c1-20(40)35-33-37-26(19-45-33)30-29(22-6-3-4-7-22)25-14-11-23(18-27(25)39(30)2)31(43)38-34(16-5-17-34)32(44)36-24-12-8-21(9-13-24)10-15-28(41)42/h8-15,18-19,22H,3-7,16-17H2,1-2H3,(H,36,44)(H,38,43)(H,41,42)(H,35,37,40)/b15-10+
InChIKeyHRACCWZQDBTBFG-XNTDXEJSSA-N
XLogP6.31
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 56.31
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-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71457456) is (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is CC(=O)Nc1nc(-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-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HRACCWZQDBTBFG-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H35N5O5S/c1-20(40)35-33-37-26(19-45-33)30-29(22-6-3-4-7-22)25-14-11-23(18-27(25)39(30)2)31(43)38-34(16-5-17-34)32(44)36-24-12-8-21(9-13-24)10-15-28(41)42/h8-15,18-19,22H,3-7,16-17H2,1-2H3,(H,36,44)(H,38,43)(H,41,42)(H,35,37,40)/b15-10+.
What are the key properties of (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 625.75 g/mol, XLogP of 6.31, 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-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71457456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).