[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

C36H42N6O5 — CID 122528144

IUPAC[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C36H42N6O5/c1-21(2)40-34(44)27-12-14-29(22(3)16-27)25-8-4-23(5-9-25)17-32(35(45)41-28-13-15-30-31(18-28)39-20-38-30)42-33(43)26-10-6-24(7-11-26)19-37-36(46)47/h4-5,8-9,12-16,18,20-21,24,26,32,37H,6-7,10-11,17,19H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)(H,42,43)(H,46,47)/t24?,26?,32-/m0/s1
InChIKeyUHICIXRCNMNARF-OWXYMYPRSA-N
MW638.77 g/mol
LogP5.42
Rot. Bonds11

About [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 122528144) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID122528144
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Name[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESCc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C36H42N6O5/c1-21(2)40-34(44)27-12-14-29(22(3)16-27)25-8-4-23(5-9-25)17-32(35(45)41-28-13-15-30-31(18-28)39-20-38-30)42-33(43)26-10-6-24(7-11-26)19-37-36(46)47/h4-5,8-9,12-16,18,20-21,24,26,32,37H,6-7,10-11,17,19H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)(H,42,43)(H,46,47)/t24?,26?,32-/m0/s1
InChIKeyUHICIXRCNMNARF-OWXYMYPRSA-N
XLogP5.42
TPSA165.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid with MolForge

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Related Compounds

Bibs 39
CID 131590
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-phenylbenzamide
CID 25190507
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]naphthalene-2-carboxamide
CID 25190509
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-phenylbenzamide
CID 25190506
4'-[(2-n-Butyl-6-(N-cyclohexylaminocarbonyl-methylamino)-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid
CID 9984731
2-[4-[[2-Butyl-5-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 11756569
N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)-3-methylbenzamide
CID 44588793
4-acetyl-N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)benzamide
CID 44588846
N1-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)terephthalamide
CID 44588879
3-(1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
CID 118709964
N-(3H-benzimidazol-5-yl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;dihydrochloride
CID 145963457
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]naphthalene-1-carboxamide
CID 25190508

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 122528144) is [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)O)CC2)C(=O)Nc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is UHICIXRCNMNARF-OWXYMYPRSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-21(2)40-34(44)27-12-14-29(22(3)16-27)25-8-4-23(5-9-25)17-32(35(45)41-28-13-15-30-31(18-28)39-20-38-30)42-33(43)26-10-6-24(7-11-26)19-37-36(46)47/h4-5,8-9,12-16,18,20-21,24,26,32,37H,6-7,10-11,17,19H2,1-3H3,(H,38,39)(H,40,44)(H,41,45)(H,42,43)(H,46,47)/t24?,26?,32-/m0/s1.
What are the key properties of [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 638.77 g/mol, XLogP of 5.42, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-(3H-benzimidazol-5-ylamino)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 122528144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).