4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid

C23H29N3O3S — CID 118427555

IUPAC4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2CC(C)C)C(=O)O
InChIInChI=1S/C23H29N3O3S/c1-14(2)10-19(23(28)29)25-22(27)16-7-8-20-18(11-16)24-21(26(20)13-15(3)4)12-17-6-5-9-30-17/h5-9,11,14-15,19H,10,12-13H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyAINNORUGBPBGRO-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.57
Rot. Bonds9

About 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid

4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid (PubChem CID 118427555) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
PubChem CID118427555
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2CC(C)C)C(=O)O
InChIInChI=1S/C23H29N3O3S/c1-14(2)10-19(23(28)29)25-22(27)16-7-8-20-18(11-16)24-21(26(20)13-15(3)4)12-17-6-5-9-30-17/h5-9,11,14-15,19H,10,12-13H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyAINNORUGBPBGRO-UHFFFAOYSA-N
XLogP4.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
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
2-[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 82142130
(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
N-[(2S)-4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 118438632
N-[(2S)-4-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087696
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
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid (CID 118427555) is 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid is CC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is AINNORUGBPBGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14(2)10-19(23(28)29)25-22(27)16-7-8-20-18(11-16)24-21(26(20)13-15(3)4)12-17-6-5-9-30-17/h5-9,11,14-15,19H,10,12-13H2,1-4H3,(H,25,27)(H,28,29).
What are the key properties of 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid?
4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 427.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 118427555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).