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

C32H49N5O2S — CID 90087597

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

N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087597) has the molecular formula C32H49N5O2S and a molecular weight of 567.84 g/mol. Its IUPAC name is N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 90087597
• Molecular Formula: C32H49N5O2S
• Molecular Weight: 567.84 g/mol
• Exact Mass: 567.36
• IUPAC Name: N-[(2S)-1-[4-(diethylamino)butylamino]-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)NCCCCN(CC)CC)ccc21
• InChI: InChI=1S/C32H49N5O2S/c1-7-25(8-2)37-29-16-15-24(21-27(29)34-30(37)22-26-14-13-19-40-26)31(38)35-28(20-23(5)6)32(39)33-17-11-12-18-36(9-3)10-4/h13-16,19,21,23,25,28H,7-12,17-18,20,22H2,1-6H3,(H,33,39)(H,35,38)/t28-/m0/s1
• InChIKey: MPRVYDZZBKWJOR-NDEPHWFRSA-N
• XLogP: 6.43
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.84
LogP ≤ 5	6.43
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)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087597) is N-[(2S)-1-[4-(diethylamino)butylamino]-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-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-(diethylamino)butylamino]-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)NCCCCN(CC)CC)ccc21.

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

The InChIKey is MPRVYDZZBKWJOR-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H49N5O2S/c1-7-25(8-2)37-29-16-15-24(21-27(29)34-30(37)22-26-14-13-19-40-26)31(38)35-28(20-23(5)6)32(39)33-17-11-12-18-36(9-3)10-4/h13-16,19,21,23,25,28H,7-12,17-18,20,22H2,1-6H3,(H,33,39)(H,35,38)/t28-/m0/s1.

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

N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 567.84 g/mol, XLogP of 6.43, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(diethylamino)butylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).