4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide

C36H43N5O3 — CID 158178972

IUPAC4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C36H43N5O3/c1-22(2)40-35(43)28-12-14-31(23(3)16-28)26-8-4-24(5-9-26)17-29(18-34(42)27-10-6-25(20-37)7-11-27)36(44)41-30-13-15-32-33(19-30)39-21-38-32/h4-5,8-9,12-16,19,21-22,25,27,29H,6-7,10-11,17-18,20,37H2,1-3H3,(H,38,39)(H,40,43)(H,41,44)/t25?,27?,29-/m1/s1
InChIKeyFYIQHCHHSVMPOS-CICLSPSMSA-N
MW593.77 g/mol
LogP6.20
Rot. Bonds11

About 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide

4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide (PubChem CID 158178972) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
PubChem CID158178972
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C36H43N5O3/c1-22(2)40-35(43)28-12-14-31(23(3)16-28)26-8-4-24(5-9-26)17-29(18-34(42)27-10-6-25(20-37)7-11-27)36(44)41-30-13-15-32-33(19-30)39-21-38-32/h4-5,8-9,12-16,19,21-22,25,27,29H,6-7,10-11,17-18,20,37H2,1-3H3,(H,38,39)(H,40,43)(H,41,44)/t25?,27?,29-/m1/s1
InChIKeyFYIQHCHHSVMPOS-CICLSPSMSA-N
XLogP6.20
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-phenylbenzamide
CID 25190507
N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzimidazol-1-yl]butyl]fluorene-9-carboxamide
CID 10771201
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]naphthalene-2-carboxamide
CID 25190509
N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 44143503
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-phenylbenzamide
CID 25190506
Nvs-mllt-1
CID 155925910
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
N-(1-ethyl-1H-benzimidazol-5-yl)-4-methylbenzamide
CID 975960
N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)benzamide
CID 44588741
N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)-3-methylbenzamide
CID 44588793
N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)-4-methylbenzamide
CID 44588794
4-acetyl-N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)benzamide
CID 44588846

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide (CID 158178972) is 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is FYIQHCHHSVMPOS-CICLSPSMSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-22(2)40-35(43)28-12-14-31(23(3)16-28)26-8-4-24(5-9-26)17-29(18-34(42)27-10-6-25(20-37)7-11-27)36(44)41-30-13-15-32-33(19-30)39-21-38-32/h4-5,8-9,12-16,19,21-22,25,27,29H,6-7,10-11,17-18,20,37H2,1-3H3,(H,38,39)(H,40,43)(H,41,44)/t25?,27?,29-/m1/s1.
What are the key properties of 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide?
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 593.77 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-2-(3H-benzimidazol-5-ylcarbamoyl)-4-oxobutyl]phenyl]-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 158178972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).