2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide

C24H34N2O5 — CID 140637281

IUPAC2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide
SMILESCCOCCNC(=O)C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C1=O
InChIInChI=1S/C24H34N2O5/c1-4-30-16-15-25-21(27)17-20-13-9-6-10-14-22(28)31-23(18(2)26(3)24(20)29)19-11-7-5-8-12-19/h5-9,11-12,18,20,23H,4,10,13-17H2,1-3H3,(H,25,27)/b9-6-/t18-,20-,23-/m0/s1
InChIKeyXBKPFPPDJIVNOO-BXFRXTDVSA-N
MW430.55 g/mol
LogP3.02
Rot. Bonds7

About 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide

2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide (PubChem CID 140637281) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide
PubChem CID140637281
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide
SMILESCCOCCNC(=O)C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C1=O
InChIInChI=1S/C24H34N2O5/c1-4-30-16-15-25-21(27)17-20-13-9-6-10-14-22(28)31-23(18(2)26(3)24(20)29)19-11-7-5-8-12-19/h5-9,11-12,18,20,23H,4,10,13-17H2,1-3H3,(H,25,27)/b9-6-/t18-,20-,23-/m0/s1
InChIKeyXBKPFPPDJIVNOO-BXFRXTDVSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide?
The IUPAC name of 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide (CID 140637281) is 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide.
What is the SMILES notation for 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide?
The canonical SMILES for 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide is CCOCCNC(=O)C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C1=O.
What is the InChIKey of 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide?
The InChIKey is XBKPFPPDJIVNOO-BXFRXTDVSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-4-30-16-15-25-21(27)17-20-13-9-6-10-14-22(28)31-23(18(2)26(3)24(20)29)19-11-7-5-8-12-19/h5-9,11-12,18,20,23H,4,10,13-17H2,1-3H3,(H,25,27)/b9-6-/t18-,20-,23-/m0/s1.
What are the key properties of 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide?
2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide has a molecular weight of 430.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6S,8Z)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-ethoxyethyl)acetamide is sourced from PubChem (CID 140637281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).