(2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C42H62N8O7S — CID 137433040

About (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 137433040) has the molecular formula C42H62N8O7S and a molecular weight of 823.07 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 137433040
• Molecular Formula: C42H62N8O7S
• Molecular Weight: 823.07 g/mol
• Exact Mass: 822.45
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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)CN(C(=O)N1CC(S(C)(=O)=O)C1)C2
• InChI: InChI=1S/C42H62N8O7S/c1-29(2)22-35(47-39(53)36(24-31-14-8-5-9-15-31)46-37(51)33(44)23-30-12-6-4-7-13-30)38(52)45-34(16-10-11-19-43)40(54)48-20-17-42(18-21-48)27-50(28-42)41(55)49-25-32(26-49)58(3,56)57/h4-9,12-15,29,32-36H,10-11,16-28,43-44H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)/t33-,34-,35-,36-/m1/s1
• InChIKey: VEPDSVKWGHMQKH-MGXDLYCJSA-N
• XLogP: 1.20
• TPSA: 217.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.07
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 137433040) is (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-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)CN(C(=O)N1CC(S(C)(=O)=O)C1)C2.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is VEPDSVKWGHMQKH-MGXDLYCJSA-N. The full InChI is InChI=1S/C42H62N8O7S/c1-29(2)22-35(47-39(53)36(24-31-14-8-5-9-15-31)46-37(51)33(44)23-30-12-6-4-7-13-30)38(52)45-34(16-10-11-19-43)40(54)48-20-17-42(18-21-48)27-50(28-42)41(55)49-25-32(26-49)58(3,56)57/h4-9,12-15,29,32-36H,10-11,16-28,43-44H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)/t33-,34-,35-,36-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 823.07 g/mol, XLogP of 1.20, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[2-(3-methylsulfonylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 137433040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).