(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

C29H35N5O5 — CID 90268375

IUPAC(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
SMILESC[C@H]1CCC[C@@H](C[C@H](C)n2c(=O)c(/C(=N/OCC(N)=O)C(=O)O)nc3ccccc32)N1C=C1C2CC1C21CC1
InChIInChI=1S/C29H35N5O5/c1-16-6-5-7-18(33(16)14-19-20-13-21(19)29(20)10-11-29)12-17(2)34-23-9-4-3-8-22(23)31-25(27(34)36)26(28(37)38)32-39-15-24(30)35/h3-4,8-9,14,16-18,20-21H,5-7,10-13,15H2,1-2H3,(H2,30,35)(H,37,38)/b19-14?,32-26-/t16-,17-,18-,20?,21?/m0/s1
InChIKeyQCXAJHPFMXASKV-DZFJBULQSA-N
MW533.63 g/mol
LogP3.19
Rot. Bonds9

About (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

(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 (PubChem CID 90268375) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90268375
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Name(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
SMILESC[C@H]1CCC[C@@H](C[C@H](C)n2c(=O)c(/C(=N/OCC(N)=O)C(=O)O)nc3ccccc32)N1C=C1C2CC1C21CC1
InChIInChI=1S/C29H35N5O5/c1-16-6-5-7-18(33(16)14-19-20-13-21(19)29(20)10-11-29)12-17(2)34-23-9-4-3-8-22(23)31-25(27(34)36)26(28(37)38)32-39-15-24(30)35/h3-4,8-9,14,16-18,20-21H,5-7,10-13,15H2,1-2H3,(H2,30,35)(H,37,38)/b19-14?,32-26-/t16-,17-,18-,20?,21?/m0/s1
InChIKeyQCXAJHPFMXASKV-DZFJBULQSA-N
XLogP3.19
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.19
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC[C@@H](C[C@H](C)n2c(=O)c(/C(=N/OCC(N)=O)C(=O)O)nc3ccccc32)N1C=C1C2CC1C21CC1.
What is the InChIKey of (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?
The InChIKey is QCXAJHPFMXASKV-DZFJBULQSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-16-6-5-7-18(33(16)14-19-20-13-21(19)29(20)10-11-29)12-17(2)34-23-9-4-3-8-22(23)31-25(27(34)36)26(28(37)38)32-39-15-24(30)35/h3-4,8-9,14,16-18,20-21H,5-7,10-13,15H2,1-2H3,(H2,30,35)(H,37,38)/b19-14?,32-26-/t16-,17-,18-,20?,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.63 g/mol, XLogP of 3.19, 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-[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 is sourced from PubChem (CID 90268375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).