(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C34H35N3O4S — CID 71453942

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71453942) has the molecular formula C34H35N3O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 71453942
• Molecular Formula: C34H35N3O4S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.23
• IUPAC Name: (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(-c2ccsc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
• InChI: InChI=1S/C34H35N3O4S/c1-37-28-20-24(11-14-27(28)30(23-6-2-3-7-23)31(37)25-16-19-42-21-25)32(40)36-34(17-4-5-18-34)33(41)35-26-12-8-22(9-13-26)10-15-29(38)39/h8-16,19-21,23H,2-7,17-18H2,1H3,(H,35,41)(H,36,40)(H,38,39)/b15-10+
• InChIKey: QEBKBVZYGHFOMB-XNTDXEJSSA-N
• XLogP: 7.34
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 71453942) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccsc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21.

What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is QEBKBVZYGHFOMB-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H35N3O4S/c1-37-28-20-24(11-14-27(28)30(23-6-2-3-7-23)31(37)25-16-19-42-21-25)32(40)36-34(17-4-5-18-34)33(41)35-26-12-8-22(9-13-26)10-15-29(38)39/h8-16,19-21,23H,2-7,17-18H2,1H3,(H,35,41)(H,36,40)(H,38,39)/b15-10+.

What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 581.74 g/mol, XLogP of 7.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).