(3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid

C25H28FN7O7 — CID 167514619

IUPAC(3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIInChI=1S/C25H28FN7O7/c26-17-6-14(30-23(37)18(27)7-21(35)36)5-13-3-12(4-16(13)17)8-28-2-1-15-10-33(25(38)40-15)19-9-29-24-22(31-19)32-20(34)11-39-24/h5-6,9,12,15,18,28H,1-4,7-8,10-11,27H2,(H,30,37)(H,35,36)(H,31,32,34)/t12?,15?,18-/m0/s1
InChIKeyASJCUBWUCANWSC-WOOZHMMNSA-N
MW557.54 g/mol
LogP0.41
Rot. Bonds10

About (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid (PubChem CID 167514619) has the molecular formula C25H28FN7O7 and a molecular weight of 557.54 g/mol. Its IUPAC name is (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid
PubChem CID167514619
Molecular FormulaC25H28FN7O7
Molecular Weight557.54 g/mol
Exact Mass557.20
IUPAC Name(3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIInChI=1S/C25H28FN7O7/c26-17-6-14(30-23(37)18(27)7-21(35)36)5-13-3-12(4-16(13)17)8-28-2-1-15-10-33(25(38)40-15)19-9-29-24-22(31-19)32-20(34)11-39-24/h5-6,9,12,15,18,28H,1-4,7-8,10-11,27H2,(H,30,37)(H,35,36)(H,31,32,34)/t12?,15?,18-/m0/s1
InChIKeyASJCUBWUCANWSC-WOOZHMMNSA-N
XLogP0.41
TPSA198.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid
CID 167514454
(2R)-2-amino-N-[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]-3-methoxypropanamide
CID 167514645
2-(dimethylamino)-N-[7-fluoro-2-[[2-[(5R)-2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 175552422
2-amino-N-[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanamide
CID 167514439
2-(dimethylamino)-N-[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]acetamide
CID 167514424
N-[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]oxolane-3-carboxamide
CID 167514466
2-[[7-fluoro-2-[[2-[(5R)-2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]acetamide
CID 156862901
6-[(5R)-5-[2-[[6-(2-amino-2-methylpropoxy)-4-fluoro-2,3-dihydro-1H-inden-2-yl]methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 156861855
N-ethyl-2-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]acetamide
CID 156861873
6-[5-[2-[[6-(1-acetylazetidin-3-yl)oxy-4-fluoro-2,3-dihydro-1H-inden-2-yl]methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;formic acid
CID 166759432
6-[(5R)-5-[2-[[(6S)-4-fluoro-1-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
CID 156862350
1-[2-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]pyrrolidine-2,5-dione;formic acid
CID 166759351

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid (CID 167514619) is (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)O)C(=O)Nc1cc(F)c2c(c1)CC(CNCCC1CN(c3cnc4c(n3)NC(=O)CO4)C(=O)O1)C2.
What is the InChIKey of (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is ASJCUBWUCANWSC-WOOZHMMNSA-N. The full InChI is InChI=1S/C25H28FN7O7/c26-17-6-14(30-23(37)18(27)7-21(35)36)5-13-3-12(4-16(13)17)8-28-2-1-15-10-33(25(38)40-15)19-9-29-24-22(31-19)32-20(34)11-39-24/h5-6,9,12,15,18,28H,1-4,7-8,10-11,27H2,(H,30,37)(H,35,36)(H,31,32,34)/t12?,15?,18-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 557.54 g/mol, XLogP of 0.41, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[7-fluoro-2-[[2-[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1,3-oxazolidin-5-yl]ethylamino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167514619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).