[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate

C24H29F2N5O6 — CID 170611211

IUPAC[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)CNC(=O)c1cc2cc(F)cc(F)c2[nH]1
InChIInChI=1S/C24H29F2N5O6/c1-11(2)20(27)24(36)37-10-18(32)16(6-12-3-4-28-22(12)34)30-19(33)9-29-23(35)17-7-13-5-14(25)8-15(26)21(13)31-17/h5,7-8,11-12,16,20,31H,3-4,6,9-10,27H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)
InChIKeyBQWDDCWOMZVGLQ-UHFFFAOYSA-N
MW521.52 g/mol
LogP0.28
Rot. Bonds11

About [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate

[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate (PubChem CID 170611211) has the molecular formula C24H29F2N5O6 and a molecular weight of 521.52 g/mol. Its IUPAC name is [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate
PubChem CID170611211
Molecular FormulaC24H29F2N5O6
Molecular Weight521.52 g/mol
Exact Mass521.21
IUPAC Name[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)CNC(=O)c1cc2cc(F)cc(F)c2[nH]1
InChIInChI=1S/C24H29F2N5O6/c1-11(2)20(27)24(36)37-10-18(32)16(6-12-3-4-28-22(12)34)30-19(33)9-29-23(35)17-7-13-5-14(25)8-15(26)21(13)31-17/h5,7-8,11-12,16,20,31H,3-4,6,9-10,27H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)
InChIKeyBQWDDCWOMZVGLQ-UHFFFAOYSA-N
XLogP0.28
TPSA172.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-amino-3-methylbutanoate
CID 170611274
[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate;methylcyclopropane
CID 170611210
5,7-difluoro-N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 170446795
5,7-difluoro-N-[2-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;2,2-dimethylpropane
CID 170611241
N-[2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-7-fluoro-1H-indole-2-carboxamide
CID 170611255
7-fluoro-N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 170611284
N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 163226879
[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane
CID 166537640
5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 170450299
6-fluoro-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 166691946
N-[2-[[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 156882320
N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 143139060

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate?
The IUPAC name of [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate (CID 170611211) is [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC(=O)C(CC1CCNC1=O)NC(=O)CNC(=O)c1cc2cc(F)cc(F)c2[nH]1.
What is the InChIKey of [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate?
The InChIKey is BQWDDCWOMZVGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O6/c1-11(2)20(27)24(36)37-10-18(32)16(6-12-3-4-28-22(12)34)30-19(33)9-29-23(35)17-7-13-5-14(25)8-15(26)21(13)31-17/h5,7-8,11-12,16,20,31H,3-4,6,9-10,27H2,1-2H3,(H,28,34)(H,29,35)(H,30,33).
What are the key properties of [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate?
[3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate has a molecular weight of 521.52 g/mol, XLogP of 0.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(5,7-difluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 170611211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).