1-[(2S)-1-[(3R)-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 138627925

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

1-[(2S)-1-[(3R)-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 138627925) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[(2S)-1-[(3R)-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: 1-[(2S)-1-[(3R)-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: 138627925
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: 1-[(2S)-1-[(3R)-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)CCCN2C(=O)[C@@H]2CCCN2C(=O)C(N)[C@@H](C)O)cc1
• InChI: InChI=1S/C26H39N5O6/c1-15-7-9-18(10-8-15)14-26(25(37)29-21(17(3)33)22(28)34)11-5-13-31(26)23(35)19-6-4-12-30(19)24(36)20(27)16(2)32/h7-10,16-17,19-21,32-33H,4-6,11-14,27H2,1-3H3,(H2,28,34)(H,29,37)/t16-,17-,19+,20?,21?,26?/m1/s1
• InChIKey: BBXYTIKLRYIHDE-NVCVXRKQSA-N
• XLogP: -1.05
• TPSA: 179.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3R)-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 1-[(2S)-1-[(3R)-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 138627925) is 1-[(2S)-1-[(3R)-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 1-[(2S)-1-[(3R)-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 1-[(2S)-1-[(3R)-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)CCCN2C(=O)[C@@H]2CCCN2C(=O)C(N)[C@@H](C)O)cc1.

What is the InChIKey of 1-[(2S)-1-[(3R)-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 BBXYTIKLRYIHDE-NVCVXRKQSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-15-7-9-18(10-8-15)14-26(25(37)29-21(17(3)33)22(28)34)11-5-13-31(26)23(35)19-6-4-12-30(19)24(36)20(27)16(2)32/h7-10,16-17,19-21,32-33H,4-6,11-14,27H2,1-3H3,(H2,28,34)(H,29,37)/t16-,17-,19+,20?,21?,26?/m1/s1.

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

1-[(2S)-1-[(3R)-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 -1.05, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(3R)-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 138627925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).