2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

C28H34N4O4 — CID 90268310

IUPAC2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CC[C@H](C)N2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C28H34N4O4/c1-16-8-9-19(31(16)14-20-21-13-22(20)28(21)10-11-28)12-17(2)32-24-7-5-4-6-23(24)29-26(27(32)35)18(3)30-36-15-25(33)34/h4-7,14,16-17,19,21-22H,8-13,15H2,1-3H3,(H,33,34)/b20-14?,30-18+/t16-,17-,19-,21?,22?/m0/s1
InChIKeyKOBYNHFWBQSLSF-NHOYSWNWSA-N
MW490.60 g/mol
LogP4.34
Rot. Bonds8

About 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid

2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (PubChem CID 90268310) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
PubChem CID90268310
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CC[C@H](C)N2C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C28H34N4O4/c1-16-8-9-19(31(16)14-20-21-13-22(20)28(21)10-11-28)12-17(2)32-24-7-5-4-6-23(24)29-26(27(32)35)18(3)30-36-15-25(33)34/h4-7,14,16-17,19,21-22H,8-13,15H2,1-3H3,(H,33,34)/b20-14?,30-18+/t16-,17-,19-,21?,22?/m0/s1
InChIKeyKOBYNHFWBQSLSF-NHOYSWNWSA-N
XLogP4.34
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetamide
CID 90267794
2-[(E)-1-[4-[1-[(1R,3R)-3-methylcyclononyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 90268155
(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
CID 90268170
(2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetic acid
CID 90268178
ethyl (2Z)-2-methoxyimino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
CID 90268181
(2Z)-2-(1-amino-2-methyl-1-oxopropan-2-yl)oxyimino-2-[3-oxo-4-[(1S,5R)-8-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-yl]acetic acid
CID 90268279
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetic acid
CID 90268280
ethyl (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[3-oxo-4-[(2S)-1-[(2S)-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]quinoxalin-2-yl]acetate
CID 90268304
2-[(E)-1-[3-oxo-4-[(2R)-2-propyl-1-[2-[(1S,2S)-2,3,3-trimethylcyclohexyl]ethyl]piperidin-4-yl]quinoxalin-2-yl]ethylideneamino]oxyacetic acid
CID 90268345
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(2S)-1-[(2S,6S)-6-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]acetic acid
CID 90268375
2-[(Z)-[2-amino-1-[4-[(2S)-1-[(2S)-1-[(4-methylidene-2-bicyclo[1.1.1]pentanylidene)methyl]piperidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]-2-oxoethylidene]amino]oxyacetic acid
CID 90268376
(4E)-4-(2-methoxyethoxyimino)-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
CID 90268382

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid (CID 90268310) is 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1nc2ccccc2n([C@@H](C)C[C@@H]2CC[C@H](C)N2C=C2C3CC2C32CC2)c1=O.
What is the InChIKey of 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
The InChIKey is KOBYNHFWBQSLSF-NHOYSWNWSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-16-8-9-19(31(16)14-20-21-13-22(20)28(21)10-11-28)12-17(2)32-24-7-5-4-6-23(24)29-26(27(32)35)18(3)30-36-15-25(33)34/h4-7,14,16-17,19,21-22H,8-13,15H2,1-3H3,(H,33,34)/b20-14?,30-18+/t16-,17-,19-,21?,22?/m0/s1.
What are the key properties of 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid has a molecular weight of 490.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[(2S)-1-[(2S,5S)-5-methyl-1-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)pyrrolidin-2-yl]propan-2-yl]-3-oxoquinoxalin-2-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 90268310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).