methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate

C33H32N4O3 — CID 71572287

IUPACmethyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2cnc3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cn1
InChIInChI=1S/C33H32N4O3/c1-21(2)24-8-7-9-25(16-24)22(3)36-32(38)26-13-15-31-30(17-26)35-20-37(31)19-23-12-14-29(34-18-23)27-10-5-6-11-28(27)33(39)40-4/h5-18,20-22H,19H2,1-4H3,(H,36,38)/t22-/m0/s1
InChIKeyYETBCDAJRXNJSI-QFIPXVFZSA-N
MW532.64 g/mol
LogP6.55
Rot. Bonds8

About methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate

methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate (PubChem CID 71572287) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate
PubChem CID71572287
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Namemethyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(Cn2cnc3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cn1
InChIInChI=1S/C33H32N4O3/c1-21(2)24-8-7-9-25(16-24)22(3)36-32(38)26-13-15-31-30(17-26)35-20-37(31)19-23-12-14-29(34-18-23)27-10-5-6-11-28(27)33(39)40-4/h5-18,20-22H,19H2,1-4H3,(H,36,38)/t22-/m0/s1
InChIKeyYETBCDAJRXNJSI-QFIPXVFZSA-N
XLogP6.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate with MolForge

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Related Compounds

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-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
1-[(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)ethyl]benzimidazole-5-carboxamide
CID 74930486
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572066
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075682
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438
2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572170
carbon dioxide;3-methyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indazole-5-carboxamide
CID 157403515
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate (CID 71572287) is methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate is COC(=O)c1ccccc1-c1ccc(Cn2cnc3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cn1.
What is the InChIKey of methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate?
The InChIKey is YETBCDAJRXNJSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-21(2)24-8-7-9-25(16-24)22(3)36-32(38)26-13-15-31-30(17-26)35-20-37(31)19-23-12-14-29(34-18-23)27-10-5-6-11-28(27)33(39)40-4/h5-18,20-22H,19H2,1-4H3,(H,36,38)/t22-/m0/s1.
What are the key properties of methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate?
methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate has a molecular weight of 532.64 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 71572287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).