tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate

C26H31ClN6O6 — CID 156862158

IUPACtert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc(Cl)c2C[C@H]1CNCC[C@@H]1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1
InChIInChI=1S/C26H31ClN6O6/c1-26(2,3)39-24(35)32-21-14(9-17-16(21)5-4-6-18(17)27)10-28-8-7-15-12-33(25(36)38-15)19-11-29-23-22(30-19)31-20(34)13-37-23/h4-6,11,14-15,21,28H,7-10,12-13H2,1-3H3,(H,32,35)(H,30,31,34)/t14-,15+,21-/m0/s1
InChIKeyIZOQBMJOZPVAQO-ZSDSOXJFSA-N
MW559.02 g/mol
LogP3.20
Rot. Bonds7

About tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate

tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate (PubChem CID 156862158) has the molecular formula C26H31ClN6O6 and a molecular weight of 559.02 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate
PubChem CID156862158
Molecular FormulaC26H31ClN6O6
Molecular Weight559.02 g/mol
Exact Mass558.20
IUPAC Nametert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cccc(Cl)c2C[C@H]1CNCC[C@@H]1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1
InChIInChI=1S/C26H31ClN6O6/c1-26(2,3)39-24(35)32-21-14(9-17-16(21)5-4-6-18(17)27)10-28-8-7-15-12-33(25(36)38-15)19-11-29-23-22(30-19)31-20(34)13-37-23/h4-6,11,14-15,21,28H,7-10,12-13H2,1-3H3,(H,32,35)(H,30,31,34)/t14-,15+,21-/m0/s1
InChIKeyIZOQBMJOZPVAQO-ZSDSOXJFSA-N
XLogP3.20
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.02
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate (CID 156862158) is tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cccc(Cl)c2C[C@H]1CNCC[C@@H]1CN(c2cnc3c(n2)NC(=O)CO3)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate?
The InChIKey is IZOQBMJOZPVAQO-ZSDSOXJFSA-N. The full InChI is InChI=1S/C26H31ClN6O6/c1-26(2,3)39-24(35)32-21-14(9-17-16(21)5-4-6-18(17)27)10-28-8-7-15-12-33(25(36)38-15)19-11-29-23-22(30-19)31-20(34)13-37-23/h4-6,11,14-15,21,28H,7-10,12-13H2,1-3H3,(H,32,35)(H,30,31,34)/t14-,15+,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate?
tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate has a molecular weight of 559.02 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-4-chloro-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-1-yl]carbamate is sourced from PubChem (CID 156862158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).