N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C36H33F5N4O8 — CID 177146698

IUPACN-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIInChI=1S/C36H33F5N4O8/c1-36(2,51)27-28(38)30(40)32(31(41)29(27)39)53-15-24(46)21(12-17-13-26(47)45-33(17)48)43-34(49)22(11-16-6-4-7-18(37)10-16)44-35(50)23-14-19-20(42-23)8-5-9-25(19)52-3/h4-10,14,17,21-22,42,51H,11-13,15H2,1-3H3,(H,43,49)(H,44,50)(H,45,47,48)/t17-,21+,22+/m1/s1
InChIKeyJTDGPJIIMDHUSL-WTNAPCKOSA-N
MW744.67 g/mol
LogP3.63
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 177146698) has the molecular formula C36H33F5N4O8 and a molecular weight of 744.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID177146698
Molecular FormulaC36H33F5N4O8
Molecular Weight744.67 g/mol
Exact Mass744.22
IUPAC NameN-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12
InChIInChI=1S/C36H33F5N4O8/c1-36(2,51)27-28(38)30(40)32(31(41)29(27)39)53-15-24(46)21(12-17-13-26(47)45-33(17)48)43-34(49)22(11-16-6-4-7-18(37)10-16)44-35(50)23-14-19-20(42-23)8-5-9-25(19)52-3/h4-10,14,17,21-22,42,51H,11-13,15H2,1-3H3,(H,43,49)(H,44,50)(H,45,47,48)/t17-,21+,22+/m1/s1
InChIKeyJTDGPJIIMDHUSL-WTNAPCKOSA-N
XLogP3.63
TPSA175.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.67
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 177146693
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 166170657
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 163226822
1-fluoro-3-methylbenzene;4-methoxy-N-[2-oxo-2-[[2-oxo-5-(5-oxo-4H-1,2,4-triazol-1-yl)-1-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]pentan-3-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 177146704
N-[(2S)-1-[[(3S)-1-chloro-2-oxo-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentan-3-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 177146725
4-methoxy-N-[2-oxo-2-[[2-oxo-3-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]propyl]amino]ethyl]-1H-indole-2-carboxamide
CID 177146711
N-[(2S)-1-[[(2S)-4-(difluoromethoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166170236
N-[1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 11583936
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
bis[(5S)-5-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-methyl-4-oxo-6-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl] carbonate
CID 175250664
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166744822
N-[1-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 175458342

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 177146698) is N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CC(=O)NC3=O)C(=O)COc3c(F)c(F)c(C(C)(C)O)c(F)c3F)cc12.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is JTDGPJIIMDHUSL-WTNAPCKOSA-N. The full InChI is InChI=1S/C36H33F5N4O8/c1-36(2,51)27-28(38)30(40)32(31(41)29(27)39)53-15-24(46)21(12-17-13-26(47)45-33(17)48)43-34(49)22(11-16-6-4-7-18(37)10-16)44-35(50)23-14-19-20(42-23)8-5-9-25(19)52-3/h4-10,14,17,21-22,42,51H,11-13,15H2,1-3H3,(H,43,49)(H,44,50)(H,45,47,48)/t17-,21+,22+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 744.67 g/mol, XLogP of 3.63, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-oxo-4-[2,3,5,6-tetrafluoro-4-(2-hydroxypropan-2-yl)phenoxy]butan-2-yl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 177146698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).