(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide

C43H56N4O3 — CID 57090919

About (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide

(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide (PubChem CID 57090919) has the molecular formula C43H56N4O3 and a molecular weight of 676.95 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
• PubChem CID: 57090919
• Molecular Formula: C43H56N4O3
• Molecular Weight: 676.95 g/mol
• Exact Mass: 676.44
• IUPAC Name: (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNCc1ccccc1)N(C)Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C43H56N4O3/c1-32(2)27-40(47(6)30-35-17-21-37(22-18-35)43(3,4)5)42(49)46-39(41(48)45-26-25-44-29-34-13-9-7-10-14-34)28-33-19-23-38(24-20-33)50-31-36-15-11-8-12-16-36/h7-24,32,39-40,44H,25-31H2,1-6H3,(H,45,48)(H,46,49)/t39-,40+/m0/s1
• InChIKey: CBTRGFLCBGCFMF-IOLBBIBUSA-N
• XLogP: 7.04
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide (CID 57090919) is (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNCc1ccccc1)N(C)Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?

The InChIKey is CBTRGFLCBGCFMF-IOLBBIBUSA-N. The full InChI is InChI=1S/C43H56N4O3/c1-32(2)27-40(47(6)30-35-17-21-37(22-18-35)43(3,4)5)42(49)46-39(41(48)45-26-25-44-29-34-13-9-7-10-14-34)28-33-19-23-38(24-20-33)50-31-36-15-11-8-12-16-36/h7-24,32,39-40,44H,25-31H2,1-6H3,(H,45,48)(H,46,49)/t39-,40+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?

(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide has a molecular weight of 676.95 g/mol, XLogP of 7.04, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide is sourced from PubChem (CID 57090919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).