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

C25H31N5O3 — CID 162449960

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

1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 162449960) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 162449960
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: COCC1CC(C(=O)NCc2cc3cnccc3[nH]2)N(C(=O)[C@H](N)CCc2ccccc2)C1
• InChI: InChI=1S/C25H31N5O3/c1-33-16-18-11-23(24(31)28-14-20-12-19-13-27-10-9-22(19)29-20)30(15-18)25(32)21(26)8-7-17-5-3-2-4-6-17/h2-6,9-10,12-13,18,21,23,29H,7-8,11,14-16,26H2,1H3,(H,28,31)/t18?,21-,23?/m1/s1
• InChIKey: VMSCPHVKXIRURT-JRSYVHTFSA-N
• XLogP: 2.00
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 162449960) is 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is COCC1CC(C(=O)NCc2cc3cnccc3[nH]2)N(C(=O)[C@H](N)CCc2ccccc2)C1.

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

The InChIKey is VMSCPHVKXIRURT-JRSYVHTFSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-33-16-18-11-23(24(31)28-14-20-12-19-13-27-10-9-22(19)29-20)30(15-18)25(32)21(26)8-7-17-5-3-2-4-6-17/h2-6,9-10,12-13,18,21,23,29H,7-8,11,14-16,26H2,1H3,(H,28,31)/t18?,21-,23?/m1/s1.

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

1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-amino-4-phenylbutanoyl]-4-(methoxymethyl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162449960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).