(2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide

C40H57N9O4 — CID 176827905

About (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide

(2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide (PubChem CID 176827905) has the molecular formula C40H57N9O4 and a molecular weight of 727.96 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide
• PubChem CID: 176827905
• Molecular Formula: C40H57N9O4
• Molecular Weight: 727.96 g/mol
• Exact Mass: 727.45
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(CCN)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C40H57N9O4/c1-30(2)27-34(37(50)44-33(17-9-11-19-41)39(52)48-25-23-47(24-26-48)36-18-10-12-21-43-36)45-38(51)35(28-31-13-5-3-6-14-31)46-40(53)49(22-20-42)29-32-15-7-4-8-16-32/h3-8,10,12-16,18,21,30,33-35H,9,11,17,19-20,22-29,41-42H2,1-2H3,(H,44,50)(H,45,51)(H,46,53)/t33-,34-,35-/m1/s1
• InChIKey: VDZSFHGCHDBCNE-YAFWASLJSA-N
• XLogP: 2.66
• TPSA: 179.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.96
LogP ≤ 5	2.66
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)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide (CID 176827905) is (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N(CCN)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide?

The InChIKey is VDZSFHGCHDBCNE-YAFWASLJSA-N. The full InChI is InChI=1S/C40H57N9O4/c1-30(2)27-34(37(50)44-33(17-9-11-19-41)39(52)48-25-23-47(24-26-48)36-18-10-12-21-43-36)45-38(51)35(28-31-13-5-3-6-14-31)46-40(53)49(22-20-42)29-32-15-7-4-8-16-32/h3-8,10,12-16,18,21,30,33-35H,9,11,17,19-20,22-29,41-42H2,1-2H3,(H,44,50)(H,45,51)(H,46,53)/t33-,34-,35-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide?

(2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide has a molecular weight of 727.96 g/mol, XLogP of 2.66, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 176827905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).