trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C34H42N6O — CID 58582368

About trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 58582368) has the molecular formula C34H42N6O and a molecular weight of 550.75 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 58582368
• Molecular Formula: C34H42N6O
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.34
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: CN1CCN(c2nc3ccccc3n2Cc2ccc([C@@H]3CCCC[C@H]3C(=O)N[C@H](CN)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C34H42N6O/c1-38-19-21-39(22-20-38)34-37-30-13-7-8-14-32(30)40(34)24-25-15-17-26(18-16-25)28-11-5-6-12-29(28)33(41)36-31(23-35)27-9-3-2-4-10-27/h2-4,7-10,13-18,28-29,31H,5-6,11-12,19-24,35H2,1H3,(H,36,41)/t28-,29+,31+/m0/s1
• InChIKey: CJOZCOBLGQTDFI-ILJQZKEFSA-N
• XLogP: 4.93
• TPSA: 79.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 58582368) is trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is CN1CCN(c2nc3ccccc3n2Cc2ccc([C@@H]3CCCC[C@H]3C(=O)N[C@H](CN)c3ccccc3)cc2)CC1.

What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is CJOZCOBLGQTDFI-ILJQZKEFSA-N. The full InChI is InChI=1S/C34H42N6O/c1-38-19-21-39(22-20-38)34-37-30-13-7-8-14-32(30)40(34)24-25-15-17-26(18-16-25)28-11-5-6-12-29(28)33(41)36-31(23-35)27-9-3-2-4-10-27/h2-4,7-10,13-18,28-29,31H,5-6,11-12,19-24,35H2,1H3,(H,36,41)/t28-,29+,31+/m0/s1.

What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(1S)-2-amino-1-phenylethyl]-2-[4-[[2-(4-methylpiperazin-1-yl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58582368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).