(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

C27H31N5O5 — CID 90268280

IUPAC(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
SMILESC[C@@H](C[C@@H]1CCCN1C=C1C2CC1C21CC1)n1c(=O)c(/C(=N/OCC(N)=O)C(=O)O)nc2ccccc21
InChIInChI=1S/C27H31N5O5/c1-15(11-16-5-4-10-31(16)13-17-18-12-19(17)27(18)8-9-27)32-21-7-3-2-6-20(21)29-23(25(32)34)24(26(35)36)30-37-14-22(28)33/h2-3,6-7,13,15-16,18-19H,4-5,8-12,14H2,1H3,(H2,28,33)(H,35,36)/b17-13?,30-24-/t15-,16-,18?,19?/m0/s1
InChIKeyOKIIDSJDQSISJN-FYWFVUHUSA-N
MW505.58 g/mol
LogP2.42
Rot. Bonds9

About (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

(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 (PubChem CID 90268280) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90268280
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name(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
SMILESC[C@@H](C[C@@H]1CCCN1C=C1C2CC1C21CC1)n1c(=O)c(/C(=N/OCC(N)=O)C(=O)O)nc2ccccc21
InChIInChI=1S/C27H31N5O5/c1-15(11-16-5-4-10-31(16)13-17-18-12-19(17)27(18)8-9-27)32-21-7-3-2-6-20(21)29-23(25(32)34)24(26(35)36)30-37-14-22(28)33/h2-3,6-7,13,15-16,18-19H,4-5,8-12,14H2,1H3,(H2,28,33)(H,35,36)/b17-13?,30-24-/t15-,16-,18?,19?/m0/s1
InChIKeyOKIIDSJDQSISJN-FYWFVUHUSA-N
XLogP2.42
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.42
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](C[C@@H]1CCCN1C=C1C2CC1C21CC1)n1c(=O)c(/C(=N/OCC(N)=O)C(=O)O)nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is OKIIDSJDQSISJN-FYWFVUHUSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-15(11-16-5-4-10-31(16)13-17-18-12-19(17)27(18)8-9-27)32-21-7-3-2-6-20(21)29-23(25(32)34)24(26(35)36)30-37-14-22(28)33/h2-3,6-7,13,15-16,18-19H,4-5,8-12,14H2,1H3,(H2,28,33)(H,35,36)/b17-13?,30-24-/t15-,16-,18?,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.58 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90268280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).