N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide

C34H42N4O5S — CID 129125107

About N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide

N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide (PubChem CID 129125107) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
• PubChem CID: 129125107
• Molecular Formula: C34H42N4O5S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.29
• IUPAC Name: N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
• SMILES: COc1ccc([C@@H]2CC2NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
• InChI: InChI=1S/C34H42N4O5S/c1-43-29-17-15-27(16-18-29)30-24-32(30)35-19-7-6-10-31(34(40)37-20-22-38(23-21-37)44(2,41)42)36-33(39)28-13-11-26(12-14-28)25-8-4-3-5-9-25/h3-5,8-9,11-18,30-32,35H,6-7,10,19-24H2,1-2H3,(H,36,39)/t30-,31-,32?/m0/s1
• InChIKey: MWPGMKLDVHBQEY-PZWBPPBVSA-N
• XLogP: 3.88
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide (CID 129125107) is N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide is COc1ccc([C@@H]2CC2NCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1.

What is the InChIKey of N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide?

The InChIKey is MWPGMKLDVHBQEY-PZWBPPBVSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-43-29-17-15-27(16-18-29)30-24-32(30)35-19-7-6-10-31(34(40)37-20-22-38(23-21-37)44(2,41)42)36-33(39)28-13-11-26(12-14-28)25-8-4-3-5-9-25/h3-5,8-9,11-18,30-32,35H,6-7,10,19-24H2,1-2H3,(H,36,39)/t30-,31-,32?/m0/s1.

What are the key properties of N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide?

N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide has a molecular weight of 618.80 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 129125107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).