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

C42H48ClN5O5 — CID 158358331

IUPACtert-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
SMILESCc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3c(c2)NC(=O)C3)cc1
InChIInChI=1S/C42H48ClN5O5/c1-23-15-35-36(48-39(47-35)28-13-14-28)20-31(23)26-9-5-24(6-10-26)16-29(40(51)45-30-18-33(43)32-21-38(50)46-34(32)19-30)17-37(49)27-11-7-25(8-12-27)22-44-41(52)53-42(2,3)4/h5-6,9-10,15,18-20,25,27-29H,7-8,11-14,16-17,21-22H2,1-4H3,(H,44,52)(H,45,51)(H,46,50)(H,47,48)/t25?,27?,29-/m1/s1
InChIKeyGTDQXZWPUASNMQ-CICLSPSMSA-N
MW738.33 g/mol
LogP8.65
Rot. Bonds11

About 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

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 (PubChem CID 158358331) has the molecular formula C42H48ClN5O5 and a molecular weight of 738.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158358331
Molecular FormulaC42H48ClN5O5
Molecular Weight738.33 g/mol
Exact Mass737.33
IUPAC Nametert-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
SMILESCc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3c(c2)NC(=O)C3)cc1
InChIInChI=1S/C42H48ClN5O5/c1-23-15-35-36(48-39(47-35)28-13-14-28)20-31(23)26-9-5-24(6-10-26)16-29(40(51)45-30-18-33(43)32-21-38(50)46-34(32)19-30)17-37(49)27-11-7-25(8-12-27)22-44-41(52)53-42(2,3)4/h5-6,9-10,15,18-20,25,27-29H,7-8,11-14,16-17,21-22H2,1-4H3,(H,44,52)(H,45,51)(H,46,50)(H,47,48)/t25?,27?,29-/m1/s1
InChIKeyGTDQXZWPUASNMQ-CICLSPSMSA-N
XLogP8.65
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.33
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[(3R)-3-[[4-[4-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
CID 159039502
tert-butyl N-[[4-[(3R)-3-[[4-[4-(cyclopropylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]butanoyl]cyclohexyl]methyl]carbamate
CID 158233942
tert-butyl N-[[4-[(3R)-4-[(7-chloro-2-oxo-3H-1,3-benzoxazol-5-yl)amino]-3-[[4-[2-methyl-6-(3-methylbutanoyl)-3-pyridinyl]phenyl]methyl]-4-oxobutanoyl]cyclohexyl]methyl]carbamate
CID 158935086
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
tert-butyl 4-[[3-methyl-4-[4-[(2R)-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 147828580
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-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 160785460
6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
CID 162230487
tert-butyl N-[[4-[(3R)-3-[[3-(4-amino-2-methylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 153133576
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 160785459
tert-butyl N-[[4-[[[1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]amino]-hydroxymethyl]cyclohexyl]methyl]carbamate
CID 123823313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2cc(Cl)c3c(c2)NC(=O)C3)cc1.
What is the InChIKey of 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?
The InChIKey is GTDQXZWPUASNMQ-CICLSPSMSA-N. The full InChI is InChI=1S/C42H48ClN5O5/c1-23-15-35-36(48-39(47-35)28-13-14-28)20-31(23)26-9-5-24(6-10-26)16-29(40(51)45-30-18-33(43)32-21-38(50)46-34(32)19-30)17-37(49)27-11-7-25(8-12-27)22-44-41(52)53-42(2,3)4/h5-6,9-10,15,18-20,25,27-29H,7-8,11-14,16-17,21-22H2,1-4H3,(H,44,52)(H,45,51)(H,46,50)(H,47,48)/t25?,27?,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 738.33 g/mol, XLogP of 8.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158358331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).