(2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide

C38H50N4O3 — CID 56990017

About (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide

(2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide (PubChem CID 56990017) has the molecular formula C38H50N4O3 and a molecular weight of 610.84 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide
• PubChem CID: 56990017
• Molecular Formula: C38H50N4O3
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.39
• IUPAC Name: (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide
• SMILES: CC(C)=CCN[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C38H50N4O3/c1-29(2)19-20-39-35(25-30(3)4)37(43)40-36(26-31-15-17-34(18-16-31)45-28-33-13-9-6-10-14-33)38(44)42-23-21-41(22-24-42)27-32-11-7-5-8-12-32/h5-19,30,35-36,39H,20-28H2,1-4H3,(H,40,43)/t35-,36+/m0/s1
• InChIKey: VRSJWIBAGRQNNT-MPQUPPDSSA-N
• XLogP: 5.61
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide?

The IUPAC name of (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide (CID 56990017) is (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide.

What is the SMILES notation for (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide?

The canonical SMILES for (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide is CC(C)=CCN[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide?

The InChIKey is VRSJWIBAGRQNNT-MPQUPPDSSA-N. The full InChI is InChI=1S/C38H50N4O3/c1-29(2)19-20-39-35(25-30(3)4)37(43)40-36(26-31-15-17-34(18-16-31)45-28-33-13-9-6-10-14-33)38(44)42-23-21-41(22-24-42)27-32-11-7-5-8-12-32/h5-19,30,35-36,39H,20-28H2,1-4H3,(H,40,43)/t35-,36+/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide?

(2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide has a molecular weight of 610.84 g/mol, XLogP of 5.61, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide is sourced from PubChem (CID 56990017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).