(2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C42H56N8O5 — CID 176827908

About (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 176827908) has the molecular formula C42H56N8O5 and a molecular weight of 752.96 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 176827908
• Molecular Formula: C42H56N8O5
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.44
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)CNC(=O)c1ncccc12
• InChI: InChI=1S/C42H56N8O5/c1-28(2)24-34(49-39(53)35(26-30-14-7-4-8-15-30)48-37(51)32(44)25-29-12-5-3-6-13-29)38(52)47-33(17-9-10-20-43)41(55)50-22-18-42(19-23-50)27-46-40(54)36-31(42)16-11-21-45-36/h3-8,11-16,21,28,32-35H,9-10,17-20,22-27,43-44H2,1-2H3,(H,46,54)(H,47,52)(H,48,51)(H,49,53)/t32-,33-,34-,35-/m1/s1
• InChIKey: AZVAOSYFLPYNIA-BAQBVXSRSA-N
• XLogP: 2.13
• TPSA: 201.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
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 (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 176827908) is (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)CNC(=O)c1ncccc12.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is AZVAOSYFLPYNIA-BAQBVXSRSA-N. The full InChI is InChI=1S/C42H56N8O5/c1-28(2)24-34(49-39(53)35(26-30-14-7-4-8-15-30)48-37(51)32(44)25-29-12-5-3-6-13-29)38(52)47-33(17-9-10-20-43)41(55)50-22-18-42(19-23-50)27-46-40(54)36-31(42)16-11-21-45-36/h3-8,11-16,21,28,32-35H,9-10,17-20,22-27,43-44H2,1-2H3,(H,46,54)(H,47,52)(H,48,51)(H,49,53)/t32-,33-,34-,35-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 752.96 g/mol, XLogP of 2.13, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-oxo-1-(8-oxospiro[6,7-dihydro-1,7-naphthyridine-5,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 176827908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).