5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

C62H62F2N10O15 — CID 166510598

IUPAC5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(-c5ccc(C(=O)NCCNC(=O)CCOCCOCOCOCCNC(=O)c6ccc(C7c8ccc(O)cc8OC8=CC(=O)C=CC87)c(C(=O)O)c6)cc5)nn4)c3C2)C(=O)N1
InChIInChI=1S/C62H62F2N10O15/c63-62(64)27-42(28-65)74(33-62)60(82)50-23-41(59(81)69-50)24-55(78)72-29-39-2-1-3-40(49(39)31-72)30-73-32-51(70-71-73)36-4-6-37(7-5-36)57(79)67-16-15-66-54(77)14-18-85-20-21-87-35-88-34-86-19-17-68-58(80)38-8-11-45(48(22-38)61(83)84)56-46-12-9-43(75)25-52(46)89-53-26-44(76)10-13-47(53)56/h1-13,22,25-26,32,41-42,46,50,56,76H,14-21,23-24,27,29-31,33-35H2,(H,66,77)(H,67,79)(H,68,80)(H,69,81)(H,83,84)/t41-,42-,46?,50-,56?/m0/s1
InChIKeyXFGNMBURTVNRJN-SINIYEJWSA-N
MW1225.23 g/mol
LogP3.70
Rot. Bonds26

About 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 166510598) has the molecular formula C62H62F2N10O15 and a molecular weight of 1225.23 g/mol. Its IUPAC name is 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
PubChem CID166510598
Molecular FormulaC62H62F2N10O15
Molecular Weight1225.23 g/mol
Exact Mass1224.44
IUPAC Name5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(-c5ccc(C(=O)NCCNC(=O)CCOCCOCOCOCCNC(=O)c6ccc(C7c8ccc(O)cc8OC8=CC(=O)C=CC87)c(C(=O)O)c6)cc5)nn4)c3C2)C(=O)N1
InChIInChI=1S/C62H62F2N10O15/c63-62(64)27-42(28-65)74(33-62)60(82)50-23-41(59(81)69-50)24-55(78)72-29-39-2-1-3-40(49(39)31-72)30-73-32-51(70-71-73)36-4-6-37(7-5-36)57(79)67-16-15-66-54(77)14-18-85-20-21-87-35-88-34-86-19-17-68-58(80)38-8-11-45(48(22-38)61(83)84)56-46-12-9-43(75)25-52(46)89-53-26-44(76)10-13-47(53)56/h1-13,22,25-26,32,41-42,46,50,56,76H,14-21,23-24,27,29-31,33-35H2,(H,66,77)(H,67,79)(H,68,80)(H,69,81)(H,83,84)/t41-,42-,46?,50-,56?/m0/s1
InChIKeyXFGNMBURTVNRJN-SINIYEJWSA-N
XLogP3.70
TPSA332.27 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.23
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid 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 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (CID 166510598) is 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(-c5ccc(C(=O)NCCNC(=O)CCOCCOCOCOCCNC(=O)c6ccc(C7c8ccc(O)cc8OC8=CC(=O)C=CC87)c(C(=O)O)c6)cc5)nn4)c3C2)C(=O)N1.
What is the InChIKey of 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
The InChIKey is XFGNMBURTVNRJN-SINIYEJWSA-N. The full InChI is InChI=1S/C62H62F2N10O15/c63-62(64)27-42(28-65)74(33-62)60(82)50-23-41(59(81)69-50)24-55(78)72-29-39-2-1-3-40(49(39)31-72)30-73-32-51(70-71-73)36-4-6-37(7-5-36)57(79)67-16-15-66-54(77)14-18-85-20-21-87-35-88-34-86-19-17-68-58(80)38-8-11-45(48(22-38)61(83)84)56-46-12-9-43(75)25-52(46)89-53-26-44(76)10-13-47(53)56/h1-13,22,25-26,32,41-42,46,50,56,76H,14-21,23-24,27,29-31,33-35H2,(H,66,77)(H,67,79)(H,68,80)(H,69,81)(H,83,84)/t41-,42-,46?,50-,56?/m0/s1.
What are the key properties of 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?
5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 1225.23 g/mol, XLogP of 3.70, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-[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]ethylamino]-3-oxopropoxy]ethoxymethoxymethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 166510598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).