5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

C26H39N5O6 — CID 123675193

About 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 123675193) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123675193
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(CC2(C(=O)NC(C(N)=O)[C@@H](C)O)CCC(C(=O)C3CCCN3C(=O)C(N)C(C)O)N2)cc1
• InChI: InChI=1S/C26H39N5O6/c1-14-6-8-17(9-7-14)13-26(25(37)29-21(16(3)33)23(28)35)11-10-18(30-26)22(34)19-5-4-12-31(19)24(36)20(27)15(2)32/h6-9,15-16,18-21,30,32-33H,4-5,10-13,27H2,1-3H3,(H2,28,35)(H,29,37)/t15?,16-,18?,19?,20?,21?,26?/m1/s1
• InChIKey: LGULYBXYBJMCDA-WWTRUWDTSA-N
• XLogP: -1.35
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 123675193) is 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CC2(C(=O)NC(C(N)=O)[C@@H](C)O)CCC(C(=O)C3CCCN3C(=O)C(N)C(C)O)N2)cc1.

What is the InChIKey of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is LGULYBXYBJMCDA-WWTRUWDTSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-14-6-8-17(9-7-14)13-26(25(37)29-21(16(3)33)23(28)35)11-10-18(30-26)22(34)19-5-4-12-31(19)24(36)20(27)15(2)32/h6-9,15-16,18-21,30,32-33H,4-5,10-13,27H2,1-3H3,(H2,28,35)(H,29,37)/t15?,16-,18?,19?,20?,21?,26?/m1/s1.

What are the key properties of 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of -1.35, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123675193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).