(2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C43H57N7O5 — CID 176827969

About (2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 176827969) has the molecular formula C43H57N7O5 and a molecular weight of 751.97 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 176827969
• Molecular Formula: C43H57N7O5
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.44
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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)c1ccccc12
• InChI: InChI=1S/C43H57N7O5/c1-29(2)25-36(49-41(54)37(27-31-15-7-4-8-16-31)48-39(52)34(45)26-30-13-5-3-6-14-30)40(53)47-35(19-11-12-22-44)42(55)50-23-20-43(21-24-50)28-46-38(51)32-17-9-10-18-33(32)43/h3-10,13-18,29,34-37H,11-12,19-28,44-45H2,1-2H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t34-,35-,36-,37-/m1/s1
• InChIKey: CRDAWZKIYNKKRV-LPYGTTGFSA-N
• XLogP: 2.73
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 176827969) is (2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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)c1ccccc12.

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

The InChIKey is CRDAWZKIYNKKRV-LPYGTTGFSA-N. The full InChI is InChI=1S/C43H57N7O5/c1-29(2)25-36(49-41(54)37(27-31-15-7-4-8-16-31)48-39(52)34(45)26-30-13-5-3-6-14-30)40(53)47-35(19-11-12-22-44)42(55)50-23-20-43(21-24-50)28-46-38(51)32-17-9-10-18-33(32)43/h3-10,13-18,29,34-37H,11-12,19-28,44-45H2,1-2H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t34-,35-,36-,37-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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 751.97 g/mol, XLogP of 2.73, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-oxo-1-(1-oxospiro[2,3-dihydroisoquinoline-4,4'-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 176827969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).