(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

C42H61N5O6 — CID 58265311

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

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 58265311) has the molecular formula C42H61N5O6 and a molecular weight of 731.98 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• PubChem CID: 58265311
• Molecular Formula: C42H61N5O6
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.46
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-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)N1CCC(C(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C42H61N5O6/c1-30(2)25-37(45-40(50)35(26-31-11-5-3-6-12-31)29-38(48)36(44)27-32-13-7-4-8-14-32)39(49)28-34(15-9-10-18-43)42(52)46-19-16-33(17-20-46)41(51)47-21-23-53-24-22-47/h3-8,11-14,30,33-37H,9-10,15-29,43-44H2,1-2H3,(H,45,50)/t34-,35-,36+,37+/m0/s1
• InChIKey: WWXAVITVHYMPMM-DNMDQSTESA-N
• XLogP: 3.71
• TPSA: 165.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	3.71
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-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (CID 58265311) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-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-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-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)N1CCC(C(=O)N2CCOCC2)CC1.

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

The InChIKey is WWXAVITVHYMPMM-DNMDQSTESA-N. The full InChI is InChI=1S/C42H61N5O6/c1-30(2)25-37(45-40(50)35(26-31-11-5-3-6-12-31)29-38(48)36(44)27-32-13-7-4-8-14-32)39(49)28-34(15-9-10-18-43)42(52)46-19-16-33(17-20-46)41(51)47-21-23-53-24-22-47/h3-8,11-14,30,33-37H,9-10,15-29,43-44H2,1-2H3,(H,45,50)/t34-,35-,36+,37+/m0/s1.

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

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 731.98 g/mol, XLogP of 3.71, 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-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58265311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).