methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate

C26H26N2O4 — CID 138630056

IUPACmethyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1C1C=CC=CC1
InChIInChI=1S/C26H26N2O4/c1-31-22(29)18-27-25(30)26(17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)32-24(28-26)21-15-9-4-10-16-21/h2-13,15-16,20,23H,14,17-18H2,1H3,(H,27,30)/t20?,23-,26-/m0/s1
InChIKeyDEWNSQFCEOHVGR-KINFRSPJSA-N
MW430.50 g/mol
LogP3.23
Rot. Bonds7

About methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate

methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate (PubChem CID 138630056) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate
PubChem CID138630056
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namemethyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1C1C=CC=CC1
InChIInChI=1S/C26H26N2O4/c1-31-22(29)18-27-25(30)26(17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)32-24(28-26)21-15-9-4-10-16-21/h2-13,15-16,20,23H,14,17-18H2,1H3,(H,27,30)/t20?,23-,26-/m0/s1
InChIKeyDEWNSQFCEOHVGR-KINFRSPJSA-N
XLogP3.23
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate (CID 138630056) is methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1C1C=CC=CC1.
What is the InChIKey of methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate?
The InChIKey is DEWNSQFCEOHVGR-KINFRSPJSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-22(29)18-27-25(30)26(17-19-11-5-2-6-12-19)23(20-13-7-3-8-14-20)32-24(28-26)21-15-9-4-10-16-21/h2-13,15-16,20,23H,14,17-18H2,1H3,(H,27,30)/t20?,23-,26-/m0/s1.
What are the key properties of methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate?
methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate has a molecular weight of 430.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S,5S)-4-benzyl-5-cyclohexa-2,4-dien-1-yl-2-phenyl-5H-1,3-oxazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 138630056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).