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

C39H56N10O4 — CID 176827979

About (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide (PubChem CID 176827979) has the molecular formula C39H56N10O4 and a molecular weight of 728.94 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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide
• PubChem CID: 176827979
• Molecular Formula: C39H56N10O4
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.45
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyrimidin-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(c2ncccn2)CC1
• InChI: InChI=1S/C39H56N10O4/c1-29(2)26-33(35(50)44-32(16-9-10-17-40)37(52)47-22-24-48(25-23-47)38-42-19-11-20-43-38)45-36(51)34(27-30-12-5-3-6-13-30)46-39(53)49(21-18-41)28-31-14-7-4-8-15-31/h3-8,11-15,19-20,29,32-34H,9-10,16-18,21-28,40-41H2,1-2H3,(H,44,50)(H,45,51)(H,46,53)/t32-,33-,34-/m1/s1
• InChIKey: FLYXARHVMYBIIF-CKOYEXALSA-N
• XLogP: 2.05
• TPSA: 191.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide (CID 176827979) is (2R)-2-[[(2R)-2-[[2-aminoethyl(benzyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-6-amino-1-oxo-1-(4-pyrimidin-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-pyrimidin-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-pyrimidin-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(c2ncccn2)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-pyrimidin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide?

The InChIKey is FLYXARHVMYBIIF-CKOYEXALSA-N. The full InChI is InChI=1S/C39H56N10O4/c1-29(2)26-33(35(50)44-32(16-9-10-17-40)37(52)47-22-24-48(25-23-47)38-42-19-11-20-43-38)45-36(51)34(27-30-12-5-3-6-13-30)46-39(53)49(21-18-41)28-31-14-7-4-8-15-31/h3-8,11-15,19-20,29,32-34H,9-10,16-18,21-28,40-41H2,1-2H3,(H,44,50)(H,45,51)(H,46,53)/t32-,33-,34-/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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide has a molecular weight of 728.94 g/mol, XLogP of 2.05, 19 rotatable bonds, 5 hydrogen bond donors, and 9 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-pyrimidin-2-ylpiperazin-1-yl)hexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 176827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).