methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate

C29H26ClN3O6 — CID 90428050

IUPACmethyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1ccc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C29H26ClN3O6/c1-17-26(32-29(36)38-18(2)22-9-5-6-10-23(22)30)27(39-33-17)19-12-14-20(15-13-19)28(35)31-24-11-7-4-8-21(24)16-25(34)37-3/h4-15,18H,16H2,1-3H3,(H,31,35)(H,32,36)/t18-/m1/s1
InChIKeyBPHGDXJBLLUXBC-GOSISDBHSA-N
MW548.00 g/mol
LogP6.58
Rot. Bonds8

About methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate

methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate (PubChem CID 90428050) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate
PubChem CID90428050
Molecular FormulaC29H26ClN3O6
Molecular Weight548.00 g/mol
Exact Mass547.15
IUPAC Namemethyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1ccc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C29H26ClN3O6/c1-17-26(32-29(36)38-18(2)22-9-5-6-10-23(22)30)27(39-33-17)19-12-14-20(15-13-19)28(35)31-24-11-7-4-8-21(24)16-25(34)37-3/h4-15,18H,16H2,1-3H3,(H,31,35)(H,32,36)/t18-/m1/s1
InChIKeyBPHGDXJBLLUXBC-GOSISDBHSA-N
XLogP6.58
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.00
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate with MolForge

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Related Compounds

4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 71265223
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 22279594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate (CID 90428050) is methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1ccc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1.
What is the InChIKey of methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate?
The InChIKey is BPHGDXJBLLUXBC-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26ClN3O6/c1-17-26(32-29(36)38-18(2)22-9-5-6-10-23(22)30)27(39-33-17)19-12-14-20(15-13-19)28(35)31-24-11-7-4-8-21(24)16-25(34)37-3/h4-15,18H,16H2,1-3H3,(H,31,35)(H,32,36)/t18-/m1/s1.
What are the key properties of methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate?
methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate has a molecular weight of 548.00 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 90428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).