methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H56F3N7O6 — CID 68688155

IUPACmethyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C42H56F3N7O6/c1-8-27(2)35(52-22-21-50(40(52)57)25-32-16-12-13-28(3)46-32)37(54)47-33(23-29-14-10-9-11-15-29)34(53)26-51(24-30-17-19-31(20-18-30)42(43,44)45)49-38(55)36(41(4,5)6)48-39(56)58-7/h9-20,27,33-36,53H,8,21-26H2,1-7H3,(H,47,54)(H,48,56)(H,49,55)
InChIKeyRSHCJUJFLNFEMO-UHFFFAOYSA-N
MW811.95 g/mol
LogP5.45
Rot. Bonds17

About methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 68688155) has the molecular formula C42H56F3N7O6 and a molecular weight of 811.95 g/mol. Its IUPAC name is methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID68688155
Molecular FormulaC42H56F3N7O6
Molecular Weight811.95 g/mol
Exact Mass811.42
IUPAC Namemethyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
InChIInChI=1S/C42H56F3N7O6/c1-8-27(2)35(52-22-21-50(40(52)57)25-32-16-12-13-28(3)46-32)37(54)47-33(23-29-14-10-9-11-15-29)34(53)26-51(24-30-17-19-31(20-18-30)42(43,44)45)49-38(55)36(41(4,5)6)48-39(56)58-7/h9-20,27,33-36,53H,8,21-26H2,1-7H3,(H,47,54)(H,48,56)(H,49,55)
InChIKeyRSHCJUJFLNFEMO-UHFFFAOYSA-N
XLogP5.45
TPSA156.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.95
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]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

Atazanavir
CID 148192
Atazanavir Sulfate
CID 158550
A-792611
CID 11274374
methyl (1S)-1-[({(1S,2S,4S)-4-{[(2S)-2-(3-benzyl-2-oxo-1-imidazolidinyl)-3,3-dimethylbutanoyl]amino}-2-hydroxy-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamate
CID 42626174
2,5,6,10,13-Pentaazatetradecanedioic acid, 3-(1,1-dimethylethyl)-8-hydroxy-12-(2-hydroxy-1,1-dimethylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
CID 71474000
3-Methyl-L-valine 2-((2S,3S)-2-hydroxy-3-(((2S)-2-((methoxycarbonyl)amino)-3,3-dimethyl-1-oxobutyl)amino)-4-phenylbutyl)-2-((4-(2-pyridinyl)phenyl)methyl)hydrazide
CID 118753152
2,5,6,10,13-Pentaazatetradecanedioic acid, 8-hydroxy-3,12-bis(1-methylethyl)-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-
CID 467979
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 467989
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 467990
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[[(2S)-2-(ethoxycarbonylamino)-3-methyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 467993
methyl N-[(1S)-1-[[(1S,3S,4S)-4-[[(2S)-2-[3-[(3-fluorophenyl)methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 11170343
methyl N-[(1S)-1-[[(1S,2S,4S)-4-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 11228196

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 68688155) is methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.
What is the InChIKey of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RSHCJUJFLNFEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F3N7O6/c1-8-27(2)35(52-22-21-50(40(52)57)25-32-16-12-13-28(3)46-32)37(54)47-33(23-29-14-10-9-11-15-29)34(53)26-51(24-30-17-19-31(20-18-30)42(43,44)45)49-38(55)36(41(4,5)6)48-39(56)58-7/h9-20,27,33-36,53H,8,21-26H2,1-7H3,(H,47,54)(H,48,56)(H,49,55).
What are the key properties of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 811.95 g/mol, XLogP of 5.45, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68688155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).