tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C39H44ClN7O5 — CID 122579609

IUPACtert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cc4nc(C5CC5)[nH]c4cc3Cl)cc2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C39H44ClN7O5/c1-39(2,3)52-38(51)41-20-22-6-10-25(11-7-22)35(48)45-33(36(49)42-26-14-15-29-30(17-26)47-37(50)46-29)16-21-4-8-23(9-5-21)27-18-31-32(19-28(27)40)44-34(43-31)24-12-13-24/h4-5,8-9,14-15,17-19,22,24-25,33H,6-7,10-13,16,20H2,1-3H3,(H,41,51)(H,42,49)(H,43,44)(H,45,48)(H2,46,47,50)/t22?,25?,33-/m0/s1
InChIKeyHKBXCVWPWSEVCE-VCVUUOPWSA-N
MW726.28 g/mol
LogP6.93
Rot. Bonds10

About tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122579609) has the molecular formula C39H44ClN7O5 and a molecular weight of 726.28 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122579609
Molecular FormulaC39H44ClN7O5
Molecular Weight726.28 g/mol
Exact Mass725.31
IUPAC Nametert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cc4nc(C5CC5)[nH]c4cc3Cl)cc2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIInChI=1S/C39H44ClN7O5/c1-39(2,3)52-38(51)41-20-22-6-10-25(11-7-22)35(48)45-33(36(49)42-26-14-15-29-30(17-26)47-37(50)46-29)16-21-4-8-23(9-5-21)27-18-31-32(19-28(27)40)44-34(43-31)24-12-13-24/h4-5,8-9,14-15,17-19,22,24-25,33H,6-7,10-13,16,20H2,1-3H3,(H,41,51)(H,42,49)(H,43,44)(H,45,48)(H2,46,47,50)/t22?,25?,33-/m0/s1
InChIKeyHKBXCVWPWSEVCE-VCVUUOPWSA-N
XLogP6.93
TPSA173.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.28
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]cyclohexyl]methyl]carbamate
CID 122554979
tert-butyl N-[[4-[[3-[4-(6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123362683
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-oxo-1-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122579620
tert-butyl N-[[4-[[(2S)-3-[4-[2-chloro-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-[(4-fluoro-1H-indazol-6-yl)amino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 131750036
tert-butyl N-[[4-[(3R)-4-[(4-chloro-2-oxo-1,3-dihydroindol-6-yl)amino]-3-[[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate
CID 158358331
[4-[[(2S)-3-[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122459225
tert-butyl N-[[4-[[(2S)-3-[4-(2-methyl-4-pyrrolidin-1-ylsulfonylphenyl)phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122494843
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122579609) is tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cc4nc(C5CC5)[nH]c4cc3Cl)cc2)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is HKBXCVWPWSEVCE-VCVUUOPWSA-N. The full InChI is InChI=1S/C39H44ClN7O5/c1-39(2,3)52-38(51)41-20-22-6-10-25(11-7-22)35(48)45-33(36(49)42-26-14-15-29-30(17-26)47-37(50)46-29)16-21-4-8-23(9-5-21)27-18-31-32(19-28(27)40)44-34(43-31)24-12-13-24/h4-5,8-9,14-15,17-19,22,24-25,33H,6-7,10-13,16,20H2,1-3H3,(H,41,51)(H,42,49)(H,43,44)(H,45,48)(H2,46,47,50)/t22?,25?,33-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 726.28 g/mol, XLogP of 6.93, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-3-[4-(6-chloro-2-cyclopropyl-1H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122579609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).