2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid

C24H28Cl2N4O5 — CID 175458169

About 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid

2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid (PubChem CID 175458169) has the molecular formula C24H28Cl2N4O5 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
• PubChem CID: 175458169
• Molecular Formula: C24H28Cl2N4O5
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid
• SMILES: CC1(C)CC(CC(NC(=O)C(CC2CC2)NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)C(=O)O)C(=O)N1
• InChI: InChI=1S/C24H28Cl2N4O5/c1-24(2)10-12(20(31)30-24)6-19(23(34)35)29-21(32)17(5-11-3-4-11)28-22(33)18-9-14-15(26)7-13(25)8-16(14)27-18/h7-9,11-12,17,19,27H,3-6,10H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)(H,34,35)
• InChIKey: MBYCIHWNPKWCLF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 140.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid?

The IUPAC name of 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid (CID 175458169) is 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid.

What is the SMILES notation for 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid?

The canonical SMILES for 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid is CC1(C)CC(CC(NC(=O)C(CC2CC2)NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)C(=O)O)C(=O)N1.

What is the InChIKey of 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid?

The InChIKey is MBYCIHWNPKWCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O5/c1-24(2)10-12(20(31)30-24)6-19(23(34)35)29-21(32)17(5-11-3-4-11)28-22(33)18-9-14-15(26)7-13(25)8-16(14)27-18/h7-9,11-12,17,19,27H,3-6,10H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)(H,34,35).

What are the key properties of 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid?

2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid has a molecular weight of 523.42 g/mol, XLogP of 3.25, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyclopropyl-2-[(4,6-dichloro-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoic acid is sourced from PubChem (CID 175458169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).