(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

C26H35N3O3S — CID 90083786

IUPAC(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(C)CC(C)C)C(=O)O
InChIInChI=1S/C26H35N3O3S/c1-6-17(4)13-22(26(31)32)28-25(30)19-9-10-23-21(14-19)27-24(15-20-8-7-11-33-20)29(23)18(5)12-16(2)3/h7-11,14,16-18,22H,6,12-13,15H2,1-5H3,(H,28,30)(H,31,32)/t17?,18?,22-/m0/s1
InChIKeyJIVOYMHFYDWAOI-IRZJEQJZSA-N
MW469.65 g/mol
LogP5.91
Rot. Bonds11

About (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid

(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 90083786) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
PubChem CID90083786
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(C)CC(C)C)C(=O)O
InChIInChI=1S/C26H35N3O3S/c1-6-17(4)13-22(26(31)32)28-25(30)19-9-10-23-21(14-19)27-24(15-20-8-7-11-33-20)29(23)18(5)12-16(2)3/h7-11,14,16-18,22H,6,12-13,15H2,1-5H3,(H,28,30)(H,31,32)/t17?,18?,22-/m0/s1
InChIKeyJIVOYMHFYDWAOI-IRZJEQJZSA-N
XLogP5.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427555
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413
N-[(2S)-4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087408
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087376
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 90083859
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
2-[(2-benzyl-1-pentan-3-ylbenzimidazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 118427561
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid (CID 90083786) is (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is CCC(C)C[C@H](NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(C)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is JIVOYMHFYDWAOI-IRZJEQJZSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-6-17(4)13-22(26(31)32)28-25(30)19-9-10-23-21(14-19)27-24(15-20-8-7-11-33-20)29(23)18(5)12-16(2)3/h7-11,14,16-18,22H,6,12-13,15H2,1-5H3,(H,28,30)(H,31,32)/t17?,18?,22-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid?
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 469.65 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90083786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).