(2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide

C36H55N7O4 — CID 146509717

About (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 146509717) has the molecular formula C36H55N7O4 and a molecular weight of 649.88 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 146509717
• Molecular Formula: C36H55N7O4
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.43
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCCNCC1
• InChI: InChI=1S/C36H55N7O4/c1-26(2)24-32(35(46)41-31(16-9-10-19-37)36(47)43-22-11-20-39-21-23-43)42-34(45)30(18-17-27-12-5-3-6-13-27)40-33(44)29(38)25-28-14-7-4-8-15-28/h3-8,12-15,26,29-32,39H,9-11,16-25,37-38H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t29-,30-,31-,32-/m1/s1
• InChIKey: CYUKSBRAWOWFKQ-SEVDZJIVSA-N
• XLogP: 1.64
• TPSA: 171.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	1.64
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-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 146509717) is (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCCNCC1.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is CYUKSBRAWOWFKQ-SEVDZJIVSA-N. The full InChI is InChI=1S/C36H55N7O4/c1-26(2)24-32(35(46)41-31(16-9-10-19-37)36(47)43-22-11-20-39-21-23-43)42-34(45)30(18-17-27-12-5-3-6-13-27)40-33(44)29(38)25-28-14-7-4-8-15-28/h3-8,12-15,26,29-32,39H,9-11,16-25,37-38H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t29-,30-,31-,32-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 649.88 g/mol, XLogP of 1.64, 18 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-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146509717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).