(2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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

C39H58N8O5 — CID 137433199

About (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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

(2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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 137433199) has the molecular formula C39H58N8O5 and a molecular weight of 718.94 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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: (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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: 137433199
• Molecular Formula: C39H58N8O5
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.45
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2(CCN(C(=O)CN)CC2)C1
• InChI: InChI=1S/C39H58N8O5/c1-27(2)21-32(45-37(51)33(23-29-13-7-4-8-14-29)44-35(49)30(42)22-28-11-5-3-6-12-28)36(50)43-31(15-9-10-18-40)38(52)47-25-39(26-47)16-19-46(20-17-39)34(48)24-41/h3-8,11-14,27,30-33H,9-10,15-26,40-42H2,1-2H3,(H,43,50)(H,44,49)(H,45,51)/t30-,31-,32-,33-/m1/s1
• InChIKey: ATPLOWKLPJHFTI-XEXPGFJZSA-N
• XLogP: 0.84
• TPSA: 205.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	0.84
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-[7-(2-aminoacetyl)-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 (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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 137433199) is (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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 (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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 (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2(CCN(C(=O)CN)CC2)C1.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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 ATPLOWKLPJHFTI-XEXPGFJZSA-N. The full InChI is InChI=1S/C39H58N8O5/c1-27(2)21-32(45-37(51)33(23-29-13-7-4-8-14-29)44-35(49)30(42)22-28-11-5-3-6-12-28)36(50)43-31(15-9-10-18-40)38(52)47-25-39(26-47)16-19-46(20-17-39)34(48)24-41/h3-8,11-14,27,30-33H,9-10,15-26,40-42H2,1-2H3,(H,43,50)(H,44,49)(H,45,51)/t30-,31-,32-,33-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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?

(2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-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 718.94 g/mol, XLogP of 0.84, 18 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-[7-(2-aminoacetyl)-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 137433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).