(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

C29H33N5O5 — CID 90268279

IUPAC(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
SMILESCC(C)(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O)C(N)=O
InChIInChI=1S/C29H33N5O5/c1-28(2,27(30)38)39-32-24(26(36)37)23-25(35)34(22-6-4-3-5-21(22)31-23)17-11-15-7-8-16(12-17)33(15)14-18-19-13-20(18)29(19)9-10-29/h3-6,14-17,19-20H,7-13H2,1-2H3,(H2,30,38)(H,36,37)/b18-14?,32-24-/t15-,16+,17?,19?,20?
InChIKeyIHBIKCQSAQAQSP-ZKTZIPRJSA-N
MW531.61 g/mol
LogP2.95
Rot. Bonds7

About (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

(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 (PubChem CID 90268279) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90268279
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name(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
SMILESCC(C)(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O)C(N)=O
InChIInChI=1S/C29H33N5O5/c1-28(2,27(30)38)39-32-24(26(36)37)23-25(35)34(22-6-4-3-5-21(22)31-23)17-11-15-7-8-16(12-17)33(15)14-18-19-13-20(18)29(19)9-10-29/h3-6,14-17,19-20H,7-13H2,1-2H3,(H2,30,38)(H,36,37)/b18-14?,32-24-/t15-,16+,17?,19?,20?
InChIKeyIHBIKCQSAQAQSP-ZKTZIPRJSA-N
XLogP2.95
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O)C(N)=O.
What is the InChIKey of (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?
The InChIKey is IHBIKCQSAQAQSP-ZKTZIPRJSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-28(2,27(30)38)39-32-24(26(36)37)23-25(35)34(22-6-4-3-5-21(22)31-23)17-11-15-7-8-16(12-17)33(15)14-18-19-13-20(18)29(19)9-10-29/h3-6,14-17,19-20H,7-13H2,1-2H3,(H2,30,38)(H,36,37)/b18-14?,32-24-/t15-,16+,17?,19?,20?.
What are the key properties of (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?
(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 has a molecular weight of 531.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90268279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).