tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C32H42N6O3 — CID 11621028

IUPACtert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NC(=O)NC3CCCCC3)cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C32H42N6O3/c1-32(2,3)41-31(40)38-19-24-14-15-26(36-30(39)35-25-12-8-5-9-13-25)17-29(24)37(20-27-18-33-22-34-27)21-28(38)16-23-10-6-4-7-11-23/h4,6-7,10-11,14-15,17-18,22,25,28H,5,8-9,12-13,16,19-21H2,1-3H3,(H,33,34)(H2,35,36,39)
InChIKeyUEFUQDUDRJMTBF-UHFFFAOYSA-N
MW558.73 g/mol
LogP6.23
Rot. Bonds6

About tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 11621028) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID11621028
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Nametert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NC(=O)NC3CCCCC3)cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C32H42N6O3/c1-32(2,3)41-31(40)38-19-24-14-15-26(36-30(39)35-25-12-8-5-9-13-25)17-29(24)37(20-27-18-33-22-34-27)21-28(38)16-23-10-6-4-7-11-23/h4,6-7,10-11,14-15,17-18,22,25,28H,5,8-9,12-13,16,19-21H2,1-3H3,(H,33,34)(H2,35,36,39)
InChIKeyUEFUQDUDRJMTBF-UHFFFAOYSA-N
XLogP6.23
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 18422818
8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
CID 18422760
[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 10648132
N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride
CID 139823484
1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea
CID 59652815
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
1-cycloheptyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 47132834
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 3271031
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 11621028) is tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)NC3CCCCC3)cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is UEFUQDUDRJMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-32(2,3)41-31(40)38-19-24-14-15-26(36-30(39)35-25-12-8-5-9-13-25)17-29(24)37(20-27-18-33-22-34-27)21-28(38)16-23-10-6-4-7-11-23/h4,6-7,10-11,14-15,17-18,22,25,28H,5,8-9,12-13,16,19-21H2,1-3H3,(H,33,34)(H2,35,36,39).
What are the key properties of tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 11621028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).