N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C33H42N4O3S — CID 90087492

About N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087492) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 90087492
• Molecular Formula: C33H42N4O3S
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.30
• IUPAC Name: N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C33H42N4O3S/c1-7-25(8-2)37-30-16-13-24(19-28(30)35-31(37)20-27-10-9-17-41-27)32(38)36-29(18-21(3)4)33(39)34-22(5)23-11-14-26(40-6)15-12-23/h9-17,19,21-22,25,29H,7-8,18,20H2,1-6H3,(H,34,39)(H,36,38)/t22-,29-/m0/s1
• InChIKey: XVDOBXSQXAVHAV-ZTOMLWHTSA-N
• XLogP: 7.08
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087492) is N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c3ccc(OC)cc3)ccc21.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is XVDOBXSQXAVHAV-ZTOMLWHTSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-7-25(8-2)37-30-16-13-24(19-28(30)35-31(37)20-27-10-9-17-41-27)32(38)36-29(18-21(3)4)33(39)34-22(5)23-11-14-26(40-6)15-12-23/h9-17,19,21-22,25,29H,7-8,18,20H2,1-6H3,(H,34,39)(H,36,38)/t22-,29-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 574.79 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).