5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide

C31H40N2O9P2 — CID 87966465

IUPAC5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
SMILESCOc1ccc(CC(P2(=O)OC(C)C(C)O2)P2(=O)OC(C)C(C)O2)cc1C(=O)N(C)CCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C31H40N2O9P2/c1-19-20(2)40-43(35,39-19)29(44(36)41-21(3)22(4)42-44)18-24-13-14-28(37-7)26(17-24)31(34)33(6)16-15-27-23(5)38-30(32-27)25-11-9-8-10-12-25/h8-14,17,19-22,29H,15-16,18H2,1-7H3
InChIKeyNECBYBUPSWVERM-UHFFFAOYSA-N
MW646.61 g/mol
LogP6.88
Rot. Bonds10

About 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide

5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide (PubChem CID 87966465) has the molecular formula C31H40N2O9P2 and a molecular weight of 646.61 g/mol. Its IUPAC name is 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
PubChem CID87966465
Molecular FormulaC31H40N2O9P2
Molecular Weight646.61 g/mol
Exact Mass646.22
IUPAC Name5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
SMILESCOc1ccc(CC(P2(=O)OC(C)C(C)O2)P2(=O)OC(C)C(C)O2)cc1C(=O)N(C)CCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C31H40N2O9P2/c1-19-20(2)40-43(35,39-19)29(44(36)41-21(3)22(4)42-44)18-24-13-14-28(37-7)26(17-24)31(34)33(6)16-15-27-23(5)38-30(32-27)25-11-9-8-10-12-25/h8-14,17,19-22,29H,15-16,18H2,1-7H3
InChIKeyNECBYBUPSWVERM-UHFFFAOYSA-N
XLogP6.88
TPSA126.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid
CID 87962891
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55611791
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 18003547
4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 87963383
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51335973
2-[[4-methoxy-3-[[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]methyl]phenyl]methyl]butanoic acid
CID 142055877
methyl (2S)-3-[3-methoxy-4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-ylpropanoate
CID 59096853
(2-methoxyphenyl) 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 31702472
2-[[4-methoxy-3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]methyl]butanoic acid
CID 22494098
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 16589210
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 24676962

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
The IUPAC name of 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide (CID 87966465) is 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
The canonical SMILES for 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide is COc1ccc(CC(P2(=O)OC(C)C(C)O2)P2(=O)OC(C)C(C)O2)cc1C(=O)N(C)CCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
The InChIKey is NECBYBUPSWVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O9P2/c1-19-20(2)40-43(35,39-19)29(44(36)41-21(3)22(4)42-44)18-24-13-14-28(37-7)26(17-24)31(34)33(6)16-15-27-23(5)38-30(32-27)25-11-9-8-10-12-25/h8-14,17,19-22,29H,15-16,18H2,1-7H3.
What are the key properties of 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide?
5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide has a molecular weight of 646.61 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 87966465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).