tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate

C53H71N5O7 — CID 161142508

IUPACtert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(c2)N=C(CC(C)C)C3)cc1
InChIInChI=1S/C53H71N5O7/c1-33(2)26-44-29-39-18-20-43(31-46(39)55-44)57-49(61)41(30-47(59)38-16-12-36(13-17-38)32-54-50(62)64-52(4,5)6)28-35-10-14-37(15-11-35)45-21-19-40(27-34(45)3)48(60)56-42-22-24-58(25-23-42)51(63)65-53(7,8)9/h10-11,14-15,18-21,27,31,33,36,38,41-42H,12-13,16-17,22-26,28-30,32H2,1-9H3,(H,54,62)(H,56,60)(H,57,61)/t36?,38?,41-/m1/s1
InChIKeyUNQBVZYPJNSUTI-CWBAIKMSSA-N
MW890.18 g/mol
LogP10.55
Rot. Bonds14

About tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 161142508) has the molecular formula C53H71N5O7 and a molecular weight of 890.18 g/mol. Its IUPAC name is tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID161142508
Molecular FormulaC53H71N5O7
Molecular Weight890.18 g/mol
Exact Mass889.54
IUPAC Nametert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(c2)N=C(CC(C)C)C3)cc1
InChIInChI=1S/C53H71N5O7/c1-33(2)26-44-29-39-18-20-43(31-46(39)55-44)57-49(61)41(30-47(59)38-16-12-36(13-17-38)32-54-50(62)64-52(4,5)6)28-35-10-14-37(15-11-35)45-21-19-40(27-34(45)3)48(60)56-42-22-24-58(25-23-42)51(63)65-53(7,8)9/h10-11,14-15,18-21,27,31,33,36,38,41-42H,12-13,16-17,22-26,28-30,32H2,1-9H3,(H,54,62)(H,56,60)(H,57,61)/t36?,38?,41-/m1/s1
InChIKeyUNQBVZYPJNSUTI-CWBAIKMSSA-N
XLogP10.55
TPSA155.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.18
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 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 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 4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123635731
4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
CID 122528161
tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
CID 159612515
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
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
4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyrazol-1-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528314
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
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 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123348288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate (CID 161142508) is tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate is Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(c2)N=C(CC(C)C)C3)cc1.
What is the InChIKey of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is UNQBVZYPJNSUTI-CWBAIKMSSA-N. The full InChI is InChI=1S/C53H71N5O7/c1-33(2)26-44-29-39-18-20-43(31-46(39)55-44)57-49(61)41(30-47(59)38-16-12-36(13-17-38)32-54-50(62)64-52(4,5)6)28-35-10-14-37(15-11-35)45-21-19-40(27-34(45)3)48(60)56-42-22-24-58(25-23-42)51(63)65-53(7,8)9/h10-11,14-15,18-21,27,31,33,36,38,41-42H,12-13,16-17,22-26,28-30,32H2,1-9H3,(H,54,62)(H,56,60)(H,57,61)/t36?,38?,41-/m1/s1.
What are the key properties of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 890.18 g/mol, XLogP of 10.55, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 161142508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).