3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C31H34N4O5 — CID 66969179

About 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 66969179) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 66969179
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(C(N)=O)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21
• InChI: InChI=1S/C31H34N4O5/c1-35-24-18-21(11-14-23(24)26(27(35)28(32)38)20-6-2-3-7-20)29(39)34-31(16-4-5-17-31)30(40)33-22-12-8-19(9-13-22)10-15-25(36)37/h8-15,18,20H,2-7,16-17H2,1H3,(H2,32,38)(H,33,40)(H,34,39)(H,36,37)
• InChIKey: AFLUAWGYNYIWDY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 143.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 66969179) is 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(C(N)=O)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C=CC(=O)O)cc4)CCCC3)cc21.

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

The InChIKey is AFLUAWGYNYIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-35-24-18-21(11-14-23(24)26(27(35)28(32)38)20-6-2-3-7-20)29(39)34-31(16-4-5-17-31)30(40)33-22-12-8-19(9-13-22)10-15-25(36)37/h8-15,18,20H,2-7,16-17H2,1H3,(H2,32,38)(H,33,40)(H,34,39)(H,36,37).

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

3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 542.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66969179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).