methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate

C34H35F2N9O6 — CID 164575286

IUPACmethyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)c1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C34H35F2N9O6/c1-51-33(50)39-10-9-38-30(47)21-7-5-20(6-8-21)28-18-44(42-41-28)16-23-4-2-3-22-15-43(17-26(22)23)29(46)12-24-11-27(40-31(24)48)32(49)45-19-34(35,36)13-25(45)14-37/h2-8,18,24-25,27H,9-13,15-17,19H2,1H3,(H,38,47)(H,39,50)(H,40,48)/t24-,25-,27-/m0/s1
InChIKeyOGZWNAMEBCFWTF-KLJDGLGGSA-N
MW703.71 g/mol
LogP1.58
Rot. Bonds10

About methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate

methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate (PubChem CID 164575286) has the molecular formula C34H35F2N9O6 and a molecular weight of 703.71 g/mol. Its IUPAC name is methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate
PubChem CID164575286
Molecular FormulaC34H35F2N9O6
Molecular Weight703.71 g/mol
Exact Mass703.27
IUPAC Namemethyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)c1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C34H35F2N9O6/c1-51-33(50)39-10-9-38-30(47)21-7-5-20(6-8-21)28-18-44(42-41-28)16-23-4-2-3-22-15-43(17-26(22)23)29(46)12-24-11-27(40-31(24)48)32(49)45-19-34(35,36)13-25(45)14-37/h2-8,18,24-25,27H,9-13,15-17,19H2,1H3,(H,38,47)(H,39,50)(H,40,48)/t24-,25-,27-/m0/s1
InChIKeyOGZWNAMEBCFWTF-KLJDGLGGSA-N
XLogP1.58
TPSA191.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.71
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate (CID 164575286) is methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate is COC(=O)NCCNC(=O)c1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5CC(F)(F)C[C@H]5C#N)NC3=O)C4)nn2)cc1.
What is the InChIKey of methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate?
The InChIKey is OGZWNAMEBCFWTF-KLJDGLGGSA-N. The full InChI is InChI=1S/C34H35F2N9O6/c1-51-33(50)39-10-9-38-30(47)21-7-5-20(6-8-21)28-18-44(42-41-28)16-23-4-2-3-22-15-43(17-26(22)23)29(46)12-24-11-27(40-31(24)48)32(49)45-19-34(35,36)13-25(45)14-37/h2-8,18,24-25,27H,9-13,15-17,19H2,1H3,(H,38,47)(H,39,50)(H,40,48)/t24-,25-,27-/m0/s1.
What are the key properties of methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate?
methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate has a molecular weight of 703.71 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-[1-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 164575286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).