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

C38H57N7O6S — CID 146637642

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

N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 146637642) has the molecular formula C38H57N7O6S and a molecular weight of 739.98 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 146637642
• Molecular Formula: C38H57N7O6S
• Molecular Weight: 739.98 g/mol
• Exact Mass: 739.41
• IUPAC Name: N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2(CCN(S(C)(=O)=O)CC2)C1
• InChI: InChI=1S/C38H57N7O6S/c1-27(2)22-32(43-36(48)33(24-29-14-8-5-9-15-29)42-34(46)30(40)23-28-12-6-4-7-13-28)35(47)41-31(16-10-11-19-39)37(49)44-25-38(26-44)17-20-45(21-18-38)52(3,50)51/h4-9,12-15,27,30-33H,10-11,16-26,39-40H2,1-3H3,(H,41,47)(H,42,46)(H,43,48)/t30-,31-,32?,33-/m1/s1
• InChIKey: PHTXTLLOPMPTTI-WYCKBULRSA-N
• XLogP: 1.31
• TPSA: 197.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.98
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	5
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 N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 146637642) is N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-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 N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2(CCN(S(C)(=O)=O)CC2)C1.

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

The InChIKey is PHTXTLLOPMPTTI-WYCKBULRSA-N. The full InChI is InChI=1S/C38H57N7O6S/c1-27(2)22-32(43-36(48)33(24-29-14-8-5-9-15-29)42-34(46)30(40)23-28-12-6-4-7-13-28)35(47)41-31(16-10-11-19-39)37(49)44-25-38(26-44)17-20-45(21-18-38)52(3,50)51/h4-9,12-15,27,30-33H,10-11,16-26,39-40H2,1-3H3,(H,41,47)(H,42,46)(H,43,48)/t30-,31-,32?,33-/m1/s1.

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

N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 739.98 g/mol, XLogP of 1.31, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146637642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).