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

C27H31N5O5 — CID 90268376

IUPAC2-[(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
SMILESC=C1C2CC1C2=CN1CCCC[C@H]1C[C@H](C)n1c(=O)c(/C(=N/OCC(=O)O)C(N)=O)nc2ccccc21
InChIInChI=1S/C27H31N5O5/c1-15(11-17-7-5-6-10-31(17)13-20-18-12-19(20)16(18)2)32-22-9-4-3-8-21(22)29-25(27(32)36)24(26(28)35)30-37-14-23(33)34/h3-4,8-9,13,15,17-19H,2,5-7,10-12,14H2,1H3,(H2,28,35)(H,33,34)/b20-13?,30-24-/t15-,17-,18?,19?/m0/s1
InChIKeyRRPOPDHYKHXVCR-XAHPALJFSA-N
MW505.58 g/mol
LogP2.58
Rot. Bonds9

About 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

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 (PubChem CID 90268376) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90268376
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name2-[(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
SMILESC=C1C2CC1C2=CN1CCCC[C@H]1C[C@H](C)n1c(=O)c(/C(=N/OCC(=O)O)C(N)=O)nc2ccccc21
InChIInChI=1S/C27H31N5O5/c1-15(11-17-7-5-6-10-31(17)13-20-18-12-19(20)16(18)2)32-22-9-4-3-8-21(22)29-25(27(32)36)24(26(28)35)30-37-14-23(33)34/h3-4,8-9,13,15,17-19H,2,5-7,10-12,14H2,1H3,(H2,28,35)(H,33,34)/b20-13?,30-24-/t15-,17-,18?,19?/m0/s1
InChIKeyRRPOPDHYKHXVCR-XAHPALJFSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C2CC1C2=CN1CCCC[C@H]1C[C@H](C)n1c(=O)c(/C(=N/OCC(=O)O)C(N)=O)nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is RRPOPDHYKHXVCR-XAHPALJFSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-15(11-17-7-5-6-10-31(17)13-20-18-12-19(20)16(18)2)32-22-9-4-3-8-21(22)29-25(27(32)36)24(26(28)35)30-37-14-23(33)34/h3-4,8-9,13,15,17-19H,2,5-7,10-12,14H2,1H3,(H2,28,35)(H,33,34)/b20-13?,30-24-/t15-,17-,18?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.58 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90268376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).