(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C40H56N8O4 — CID 126498192

About (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 126498192) has the molecular formula C40H56N8O4 and a molecular weight of 712.94 g/mol. Its IUPAC name is (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 126498192
• Molecular Formula: C40H56N8O4
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.44
• IUPAC Name: (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-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](CCCCCN)C(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C40H56N8O4/c1-29(2)26-34(46-39(51)35(28-31-16-8-4-9-17-31)45-37(49)32(42)27-30-14-6-3-7-15-30)38(50)44-33(18-10-5-12-20-41)40(52)48-24-22-47(23-25-48)36-19-11-13-21-43-36/h3-4,6-9,11,13-17,19,21,29,32-35H,5,10,12,18,20,22-28,41-42H2,1-2H3,(H,44,50)(H,45,49)(H,46,51)/t32-,33-,34-,35-/m1/s1
• InChIKey: HGQOQJODEKZFLK-BAQBVXSRSA-N
• XLogP: 2.56
• TPSA: 175.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.94
LogP ≤ 5	2.56
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 (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 126498192) is (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-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)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-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](CCCCCN)C(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is HGQOQJODEKZFLK-BAQBVXSRSA-N. The full InChI is InChI=1S/C40H56N8O4/c1-29(2)26-34(46-39(51)35(28-31-16-8-4-9-17-31)45-37(49)32(42)27-30-14-6-3-7-15-30)38(50)44-33(18-10-5-12-20-41)40(52)48-24-22-47(23-25-48)36-19-11-13-21-43-36/h3-4,6-9,11,13-17,19,21,29,32-35H,5,10,12,18,20,22-28,41-42H2,1-2H3,(H,44,50)(H,45,49)(H,46,51)/t32-,33-,34-,35-/m1/s1.

What are the key properties of (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 712.94 g/mol, XLogP of 2.56, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 126498192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).