1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C31H35N5O3 — CID 165163383

About 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 165163383) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 165163383
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCc3cc4ccncc4[nH]3)N(C(=O)C(N)CCc3ccccc3)C2)cc1
• InChI: InChI=1S/C31H35N5O3/c1-39-26-10-7-22(8-11-26)15-23-16-29(30(37)34-18-25-17-24-13-14-33-19-28(24)35-25)36(20-23)31(38)27(32)12-9-21-5-3-2-4-6-21/h2-8,10-11,13-14,17,19,23,27,29,35H,9,12,15-16,18,20,32H2,1H3,(H,34,37)
• InChIKey: UDARCKZOUPUJGK-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 165163383) is 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3cc4ccncc4[nH]3)N(C(=O)C(N)CCc3ccccc3)C2)cc1.

What is the InChIKey of 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is UDARCKZOUPUJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-39-26-10-7-22(8-11-26)15-23-16-29(30(37)34-18-25-17-24-13-14-33-19-28(24)35-25)36(20-23)31(38)27(32)12-9-21-5-3-2-4-6-21/h2-8,10-11,13-14,17,19,23,27,29,35H,9,12,15-16,18,20,32H2,1H3,(H,34,37).

What are the key properties of 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4-phenylbutanoyl)-4-[(4-methoxyphenyl)methyl]-N-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).