(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

C41H56N6O4 — CID 58265278

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 58265278) has the molecular formula C41H56N6O4 and a molecular weight of 696.94 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• PubChem CID: 58265278
• Molecular Formula: C41H56N6O4
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.44
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C41H56N6O4/c1-30(2)25-36(38(49)28-33(17-9-11-19-42)41(51)47-23-21-46(22-24-47)39-18-10-12-20-44-39)45-40(50)34(26-31-13-5-3-6-14-31)29-37(48)35(43)27-32-15-7-4-8-16-32/h3-8,10,12-16,18,20,30,33-36H,9,11,17,19,21-29,42-43H2,1-2H3,(H,45,50)/t33-,34-,35+,36+/m0/s1
• InChIKey: SCDZVASKBQTQHK-CLLHQPRTSA-N
• XLogP: 4.35
• TPSA: 151.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (CID 58265278) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The InChIKey is SCDZVASKBQTQHK-CLLHQPRTSA-N. The full InChI is InChI=1S/C41H56N6O4/c1-30(2)25-36(38(49)28-33(17-9-11-19-42)41(51)47-23-21-46(22-24-47)39-18-10-12-20-44-39)45-40(50)34(26-31-13-5-3-6-14-31)29-37(48)35(43)27-32-15-7-4-8-16-32/h3-8,10,12-16,18,20,30,33-36H,9,11,17,19,21-29,42-43H2,1-2H3,(H,45,50)/t33-,34-,35+,36+/m0/s1.

What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 696.94 g/mol, XLogP of 4.35, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58265278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).