bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide

C57H60N6O6 — CID 162083136

IUPACbis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2)cc1.CC(C)C[C@H](C)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2)cc1.O=C=O.O=C=O
InChIInChI=1S/C28H31N3O.C27H29N3O.2CO2/c1-20(2)9-10-21(3)30-28(32)25-15-16-27-26(17-25)29-19-31(27)18-22-11-13-24(14-12-22)23-7-5-4-6-8-23;1-19(2)15-20(3)29-27(31)24-13-14-26-25(16-24)28-18-30(26)17-21-9-11-23(12-10-21)22-7-5-4-6-8-22;2*2-1-3/h4-8,11-17,19-21H,9-10,18H2,1-3H3,(H,30,32);4-14,16,18-20H,15,17H2,1-3H3,(H,29,31);;/t21-;20-;;/m00../s1
InChIKeyZCPHXRHQUVLSEO-PIHDKGLVSA-N
MW925.14 g/mol
LogP11.06
Rot. Bonds15

About bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide

bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 162083136) has the molecular formula C57H60N6O6 and a molecular weight of 925.14 g/mol. Its IUPAC name is bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Namebis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID162083136
Molecular FormulaC57H60N6O6
Molecular Weight925.14 g/mol
Exact Mass924.46
IUPAC Namebis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCC(C)CC[C@H](C)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2)cc1.CC(C)C[C@H](C)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2)cc1.O=C=O.O=C=O
InChIInChI=1S/C28H31N3O.C27H29N3O.2CO2/c1-20(2)9-10-21(3)30-28(32)25-15-16-27-26(17-25)29-19-31(27)18-22-11-13-24(14-12-22)23-7-5-4-6-8-23;1-19(2)15-20(3)29-27(31)24-13-14-26-25(16-24)28-18-30(26)17-21-9-11-23(12-10-21)22-7-5-4-6-8-22;2*2-1-3/h4-8,11-17,19-21H,9-10,18H2,1-3H3,(H,30,32);4-14,16,18-20H,15,17H2,1-3H3,(H,29,31);;/t21-;20-;;/m00../s1
InChIKeyZCPHXRHQUVLSEO-PIHDKGLVSA-N
XLogP11.06
TPSA162.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572170
2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572066
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118
N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[(4-pyridin-3-ylphenyl)methyl]benzimidazole-5-carboxamide
CID 118087996
1-[(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)ethyl]benzimidazole-5-carboxamide
CID 74930486
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
1-methyl-N-[(2R)-pentan-2-yl]benzimidazole-5-carboxamide
CID 100775917
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
N-hydroxy-4-[(5-methylbenzimidazol-1-yl)methyl]benzamide
CID 71502389
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438
carbon dioxide;3-methyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indazole-5-carboxamide
CID 157403515

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide (CID 162083136) is bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide is CC(C)CC[C@H](C)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2)cc1.CC(C)C[C@H](C)NC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2)cc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is ZCPHXRHQUVLSEO-PIHDKGLVSA-N. The full InChI is InChI=1S/C28H31N3O.C27H29N3O.2CO2/c1-20(2)9-10-21(3)30-28(32)25-15-16-27-26(17-25)29-19-31(27)18-22-11-13-24(14-12-22)23-7-5-4-6-8-23;1-19(2)15-20(3)29-27(31)24-13-14-26-25(16-24)28-18-30(26)17-21-9-11-23(12-10-21)22-7-5-4-6-8-22;2*2-1-3/h4-8,11-17,19-21H,9-10,18H2,1-3H3,(H,30,32);4-14,16,18-20H,15,17H2,1-3H3,(H,29,31);;/t21-;20-;;/m00../s1.
What are the key properties of bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide?
bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 925.14 g/mol, XLogP of 11.06, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 162083136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).