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

C47H63N7O5 — CID 160785460

IUPACtert-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
SMILESCc1cc(C(=O)CC(CN(C)C)CN(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
InChIInChI=1S/C47H63N7O5/c1-31-23-38(42(55)25-34(28-53(5)6)29-54(7)8)19-22-41(31)35-13-9-32(10-14-35)24-39(45(57)51-40-20-17-37(18-21-40)44-49-30-50-52-44)26-43(56)36-15-11-33(12-16-36)27-48-46(58)59-47(2,3)4/h9-10,13-14,17-23,33-34,36,39H,11-12,15-16,24-30H2,1-8H3,(H,48,58)(H,51,57)/t33?,36?,39-/m1/s1
InChIKeySBDJUCLVPTZTOR-ZPAFCTEKSA-N
MW806.06 g/mol
LogP8.23
Rot. Bonds18

About 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

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 (PubChem CID 160785460) has the molecular formula C47H63N7O5 and a molecular weight of 806.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160785460
Molecular FormulaC47H63N7O5
Molecular Weight806.06 g/mol
Exact Mass805.49
IUPAC Nametert-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
SMILESCc1cc(C(=O)CC(CN(C)C)CN(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
InChIInChI=1S/C47H63N7O5/c1-31-23-38(42(55)25-34(28-53(5)6)29-54(7)8)19-22-41(31)35-13-9-32(10-14-35)24-39(45(57)51-40-20-17-37(18-21-40)44-49-30-50-52-44)26-43(56)36-15-11-33(12-16-36)27-48-46(58)59-47(2,3)4/h9-10,13-14,17-23,33-34,36,39H,11-12,15-16,24-30H2,1-8H3,(H,48,58)(H,51,57)/t33?,36?,39-/m1/s1
InChIKeySBDJUCLVPTZTOR-ZPAFCTEKSA-N
XLogP8.23
TPSA145.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.06
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 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
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 4-[[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]sulfonylamino]piperidine-1-carboxylate
CID 158863260
tert-butyl (3R)-3-[2-[3-chloro-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]pyrrolidine-1-carboxylate
CID 158254417
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
tert-butyl N-[[4-[(3R)-3-[[4-[3-[2-(diethylamino)ethylcarbamoyl]-2-fluorophenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159236663
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
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-[[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
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 158680688
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)CC(CN(C)C)CN(C)C)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SBDJUCLVPTZTOR-ZPAFCTEKSA-N. The full InChI is InChI=1S/C47H63N7O5/c1-31-23-38(42(55)25-34(28-53(5)6)29-54(7)8)19-22-41(31)35-13-9-32(10-14-35)24-39(45(57)51-40-20-17-37(18-21-40)44-49-30-50-52-44)26-43(56)36-15-11-33(12-16-36)27-48-46(58)59-47(2,3)4/h9-10,13-14,17-23,33-34,36,39H,11-12,15-16,24-30H2,1-8H3,(H,48,58)(H,51,57)/t33?,36?,39-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 806.06 g/mol, XLogP of 8.23, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160785460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).