1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone

C43H61N5O5 — CID 161413509

IUPAC1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
SMILESCCC(C)(C)c1nc2cc(C(=O)N3C[C@H](O)CO3)ccc2n1CC1CCCCC1.CCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H33N3O3.C20H28N2O2/c1-4-23(2,3)22-24-19-12-17(21(28)26-14-18(27)15-29-26)10-11-20(19)25(22)13-16-8-6-5-7-9-16;1-4-20(2,3)19-21-16-12-15(18(23)24)10-11-17(16)22(19)13-14-8-6-5-7-9-14/h10-12,16,18,27H,4-9,13-15H2,1-3H3;10-12,14H,4-9,13H2,1-3H3,(H,23,24)/t18-;/m0./s1
InChIKeyVVTYAOZWBBNIAN-FERBBOLQSA-N
MW727.99 g/mol
LogP9.05
Rot. Bonds10

About 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone

1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone (PubChem CID 161413509) has the molecular formula C43H61N5O5 and a molecular weight of 727.99 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
PubChem CID161413509
Molecular FormulaC43H61N5O5
Molecular Weight727.99 g/mol
Exact Mass727.47
IUPAC Name1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
SMILESCCC(C)(C)c1nc2cc(C(=O)N3C[C@H](O)CO3)ccc2n1CC1CCCCC1.CCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1
InChIInChI=1S/C23H33N3O3.C20H28N2O2/c1-4-23(2,3)22-24-19-12-17(21(28)26-14-18(27)15-29-26)10-11-20(19)25(22)13-16-8-6-5-7-9-16;1-4-20(2,3)19-21-16-12-15(18(23)24)10-11-17(16)22(19)13-14-8-6-5-7-9-14/h10-12,16,18,27H,4-9,13-15H2,1-3H3;10-12,14H,4-9,13H2,1-3H3,(H,23,24)/t18-;/m0./s1
InChIKeyVVTYAOZWBBNIAN-FERBBOLQSA-N
XLogP9.05
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.99
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone with MolForge

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Related Compounds

1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 158430869
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
2-tert-butyl-1-(cycloheptylmethyl)-N,N-diethylbenzimidazole-5-carboxamide
CID 142973031
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106137169
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63548848
2-ethyl-1-(oxan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63711769
1-(cyclohexylmethyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 86714429
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
CID 163923547

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone?
The IUPAC name of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone (CID 161413509) is 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone?
The canonical SMILES for 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone is CCC(C)(C)c1nc2cc(C(=O)N3C[C@H](O)CO3)ccc2n1CC1CCCCC1.CCC(C)(C)c1nc2cc(C(=O)O)ccc2n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone?
The InChIKey is VVTYAOZWBBNIAN-FERBBOLQSA-N. The full InChI is InChI=1S/C23H33N3O3.C20H28N2O2/c1-4-23(2,3)22-24-19-12-17(21(28)26-14-18(27)15-29-26)10-11-20(19)25(22)13-16-8-6-5-7-9-16;1-4-20(2,3)19-21-16-12-15(18(23)24)10-11-17(16)22(19)13-14-8-6-5-7-9-14/h10-12,16,18,27H,4-9,13-15H2,1-3H3;10-12,14H,4-9,13H2,1-3H3,(H,23,24)/t18-;/m0./s1.
What are the key properties of 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone?
1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone has a molecular weight of 727.99 g/mol, XLogP of 9.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid;[1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazol-5-yl]-[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methanone is sourced from PubChem (CID 161413509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).