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

C39H57N7O5 — CID 137433010

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

(2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 137433010) has the molecular formula C39H57N7O5 and a molecular weight of 703.93 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-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)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 137433010
• Molecular Formula: C39H57N7O5
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.44
• IUPAC Name: (2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(=O)N1CCC2(CC1)CN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C2
• InChI: InChI=1S/C39H57N7O5/c1-27(2)22-33(36(49)42-32(16-10-11-19-40)38(51)46-25-39(26-46)17-20-45(21-18-39)28(3)47)44-37(50)34(24-30-14-8-5-9-15-30)43-35(48)31(41)23-29-12-6-4-7-13-29/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)(H,44,50)/t31-,32-,33-,34-/m1/s1
• InChIKey: WURNBGDWTYJTGU-YFRBGRBWSA-N
• XLogP: 1.90
• TPSA: 179.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
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)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-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)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 137433010) is (2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-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)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-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)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(=O)N1CCC2(CC1)CN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C2.

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

The InChIKey is WURNBGDWTYJTGU-YFRBGRBWSA-N. The full InChI is InChI=1S/C39H57N7O5/c1-27(2)22-33(36(49)42-32(16-10-11-19-40)38(51)46-25-39(26-46)17-20-45(21-18-39)28(3)47)44-37(50)34(24-30-14-8-5-9-15-30)43-35(48)31(41)23-29-12-6-4-7-13-29/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)(H,44,50)/t31-,32-,33-,34-/m1/s1.

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

(2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 703.93 g/mol, XLogP of 1.90, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 137433010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).