4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide

C42H53FN10O7 — CID 166510586

IUPAC4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide
SMILESCC(C)NCCOCCOCCC(=O)NCCNC(=O)c1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5C[C@@H](F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C42H53FN10O7/c1-27(2)45-13-15-60-17-16-59-14-10-38(54)46-11-12-47-40(56)29-8-6-28(7-9-29)37-26-52(50-49-37)23-31-5-3-4-30-22-51(25-35(30)31)39(55)19-32-18-36(48-41(32)57)42(58)53-24-33(43)20-34(53)21-44/h3-9,26-27,32-34,36,45H,10-20,22-25H2,1-2H3,(H,46,54)(H,47,56)(H,48,57)/t32-,33-,34-,36-/m0/s1
InChIKeyNVCVQPNLKSNPNE-RRNXAADDSA-N
MW828.95 g/mol
LogP1.46
Rot. Bonds20

About 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide

4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide (PubChem CID 166510586) has the molecular formula C42H53FN10O7 and a molecular weight of 828.95 g/mol. Its IUPAC name is 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide
PubChem CID166510586
Molecular FormulaC42H53FN10O7
Molecular Weight828.95 g/mol
Exact Mass828.41
IUPAC Name4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide
SMILESCC(C)NCCOCCOCCC(=O)NCCNC(=O)c1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5C[C@@H](F)C[C@H]5C#N)NC3=O)C4)nn2)cc1
InChIInChI=1S/C42H53FN10O7/c1-27(2)45-13-15-60-17-16-59-14-10-38(54)46-11-12-47-40(56)29-8-6-28(7-9-29)37-26-52(50-49-37)23-31-5-3-4-30-22-51(25-35(30)31)39(55)19-32-18-36(48-41(32)57)42(58)53-24-33(43)20-34(53)21-44/h3-9,26-27,32-34,36,45H,10-20,22-25H2,1-2H3,(H,46,54)(H,47,56)(H,48,57)/t32-,33-,34-,36-/m0/s1
InChIKeyNVCVQPNLKSNPNE-RRNXAADDSA-N
XLogP1.46
TPSA212.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide?
The IUPAC name of 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide (CID 166510586) is 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide?
The canonical SMILES for 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide is CC(C)NCCOCCOCCC(=O)NCCNC(=O)c1ccc(-c2cn(Cc3cccc4c3CN(C(=O)C[C@@H]3C[C@@H](C(=O)N5C[C@@H](F)C[C@H]5C#N)NC3=O)C4)nn2)cc1.
What is the InChIKey of 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide?
The InChIKey is NVCVQPNLKSNPNE-RRNXAADDSA-N. The full InChI is InChI=1S/C42H53FN10O7/c1-27(2)45-13-15-60-17-16-59-14-10-38(54)46-11-12-47-40(56)29-8-6-28(7-9-29)37-26-52(50-49-37)23-31-5-3-4-30-22-51(25-35(30)31)39(55)19-32-18-36(48-41(32)57)42(58)53-24-33(43)20-34(53)21-44/h3-9,26-27,32-34,36,45H,10-20,22-25H2,1-2H3,(H,46,54)(H,47,56)(H,48,57)/t32-,33-,34-,36-/m0/s1.
What are the key properties of 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide?
4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide has a molecular weight of 828.95 g/mol, XLogP of 1.46, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[2-[(3S,5S)-5-[(2S,4S)-2-cyano-4-fluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methyl]triazol-4-yl]-N-[2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]ethyl]benzamide is sourced from PubChem (CID 166510586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).