3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide

C26H29N3O6 — CID 149471664

IUPAC3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide
SMILESO=C(CC[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O6/c30-24(27-17-19-11-14-22(15-12-19)29(33)34)16-13-21-9-5-2-6-10-25(31)35-23(18-28-26(21)32)20-7-3-1-4-8-20/h1-5,7-8,11-12,14-15,21,23H,6,9-10,13,16-18H2,(H,27,30)(H,28,32)/b5-2+/t21-,23-/m0/s1
InChIKeyZBMBFUZRHUPETM-CJUOPKBFSA-N
MW479.53 g/mol
LogP3.75
Rot. Bonds7

About 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide

3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 149471664) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID149471664
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide
SMILESO=C(CC[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29N3O6/c30-24(27-17-19-11-14-22(15-12-19)29(33)34)16-13-21-9-5-2-6-10-25(31)35-23(18-28-26(21)32)20-7-3-1-4-8-20/h1-5,7-8,11-12,14-15,21,23H,6,9-10,13,16-18H2,(H,27,30)(H,28,32)/b5-2+/t21-,23-/m0/s1
InChIKeyZBMBFUZRHUPETM-CJUOPKBFSA-N
XLogP3.75
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide (CID 149471664) is 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide is O=C(CC[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is ZBMBFUZRHUPETM-CJUOPKBFSA-N. The full InChI is InChI=1S/C26H29N3O6/c30-24(27-17-19-11-14-22(15-12-19)29(33)34)16-13-21-9-5-2-6-10-25(31)35-23(18-28-26(21)32)20-7-3-1-4-8-20/h1-5,7-8,11-12,14-15,21,23H,6,9-10,13,16-18H2,(H,27,30)(H,28,32)/b5-2+/t21-,23-/m0/s1.
What are the key properties of 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide?
3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 479.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 149471664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).