benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C33H47N5O4 — CID 140939731

IUPACbenzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H47N5O4/c1-22(32(2,3)4)37(31(40)41-21-23-11-9-8-10-12-23)20-24-13-18-28-27(19-24)36-29(34)38(28)26-16-14-25(15-17-26)35-30(39)42-33(5,6)7/h8-13,18-19,22,25-26H,14-17,20-21H2,1-7H3,(H2,34,36)(H,35,39)/t22-,25?,26?/m0/s1
InChIKeyNFMKAYPPJYOBEP-OIEGUCRUSA-N
MW577.77 g/mol
LogP7.20
Rot. Bonds7

About benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 140939731) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID140939731
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Namebenzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C33H47N5O4/c1-22(32(2,3)4)37(31(40)41-21-23-11-9-8-10-12-23)20-24-13-18-28-27(19-24)36-29(34)38(28)26-16-14-25(15-17-26)35-30(39)42-33(5,6)7/h8-13,18-19,22,25-26H,14-17,20-21H2,1-7H3,(H2,34,36)(H,35,39)/t22-,25?,26?/m0/s1
InChIKeyNFMKAYPPJYOBEP-OIEGUCRUSA-N
XLogP7.20
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483339
benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
Allyl-[1-(4-benzoimidazol-1-yl-3-methyl-3-phenyl-butyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 483343
(4-nitrophenyl)methyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-methyl-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483344
(S)-benzyl 1-(1H-benzo[d]imidazol-2-yl)-5-(sulfamoylamino)pentylcarbamate
CID 25217057
1-[5-aminomethyl-1-(4-fluoro-butyl)-1H-benzoimidazol-2-ylmethyl]-4-methoxy-1H-quinolin-2-one
CID 44433608
benzyl 4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylate
CID 16109385
benzyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
CID 25133961
(R)-4-{4-[5-(1H-Benzoimidazol-2-ylamino)-pentylamino]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-3-benzyloxycarbonylamino-butyric acid
CID 44291660
(S)-3-{4-[5-(1H-Benzoimidazol-2-ylamino)-pentylamino]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-2-benzyloxycarbonylamino-propionic acid
CID 44291661
(R)-4-{4-[4-(1H-Benzoimidazol-2-ylamino)-butylamino]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-3-benzyloxycarbonylamino-butyric acid
CID 44292029
Benzyl [2-cyclohexyl-6-(diethylamino)-1H-benzimidazol-5-yl]carbamate
CID 25101002

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 140939731) is benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is NFMKAYPPJYOBEP-OIEGUCRUSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-22(32(2,3)4)37(31(40)41-21-23-11-9-8-10-12-23)20-24-13-18-28-27(19-24)36-29(34)38(28)26-16-14-25(15-17-26)35-30(39)42-33(5,6)7/h8-13,18-19,22,25-26H,14-17,20-21H2,1-7H3,(H2,34,36)(H,35,39)/t22-,25?,26?/m0/s1.
What are the key properties of benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 577.77 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 140939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).