N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide

C28H33N3O5 — CID 23930653

IUPACN-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(C)=O)cc1
InChIInChI=1S/C28H33N3O5/c1-21(32)30-29-18-22-14-16-23(17-15-22)19-31-25(20-35-2)28(24-10-6-5-7-11-24)36-27(34)13-9-4-3-8-12-26(31)33/h3-7,10-11,14-18,25,28H,8-9,12-13,19-20H2,1-2H3,(H,30,32)/b4-3+,29-18+/t25-,28-/m0/s1
InChIKeyZRWZSDVSRJSUKF-SATKBLHWSA-N
MW491.59 g/mol
LogP3.91
Rot. Bonds7

About N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide

N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide (PubChem CID 23930653) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide
PubChem CID23930653
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC NameN-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(C)=O)cc1
InChIInChI=1S/C28H33N3O5/c1-21(32)30-29-18-22-14-16-23(17-15-22)19-31-25(20-35-2)28(24-10-6-5-7-11-24)36-27(34)13-9-4-3-8-12-26(31)33/h3-7,10-11,14-18,25,28H,8-9,12-13,19-20H2,1-2H3,(H,30,32)/b4-3+,29-18+/t25-,28-/m0/s1
InChIKeyZRWZSDVSRJSUKF-SATKBLHWSA-N
XLogP3.91
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide?
The IUPAC name of N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide (CID 23930653) is N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide is COC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(C)=O)cc1.
What is the InChIKey of N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide?
The InChIKey is ZRWZSDVSRJSUKF-SATKBLHWSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-21(32)30-29-18-22-14-16-23(17-15-22)19-31-25(20-35-2)28(24-10-6-5-7-11-24)36-27(34)13-9-4-3-8-12-26(31)33/h3-7,10-11,14-18,25,28H,8-9,12-13,19-20H2,1-2H3,(H,30,32)/b4-3+,29-18+/t25-,28-/m0/s1.
What are the key properties of N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide?
N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide has a molecular weight of 491.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 23930653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).