benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate

C34H38N2O8 — CID 86737994

IUPACbenzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)N[C@H]1CN([C@@H](C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OC(=O)OC(C)(C)C)cc2)C1=O
InChIInChI=1S/C34H38N2O8/c1-33(2,3)43-31(39)35-26-21-36(29(26)37)27(22-17-19-25(20-18-22)41-32(40)44-34(4,5)6)30(38)42-28(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,26-28H,21H2,1-6H3,(H,35,39)/t26-,27+/m0/s1
InChIKeyLGRXLSCOLKDTOH-RRPNLBNLSA-N
MW602.68 g/mol
LogP6.11
Rot. Bonds8

About benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate

benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate (PubChem CID 86737994) has the molecular formula C34H38N2O8 and a molecular weight of 602.68 g/mol. Its IUPAC name is benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate
PubChem CID86737994
Molecular FormulaC34H38N2O8
Molecular Weight602.68 g/mol
Exact Mass602.26
IUPAC Namebenzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)N[C@H]1CN([C@@H](C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OC(=O)OC(C)(C)C)cc2)C1=O
InChIInChI=1S/C34H38N2O8/c1-33(2,3)43-31(39)35-26-21-36(29(26)37)27(22-17-19-25(20-18-22)41-32(40)44-34(4,5)6)30(38)42-28(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,26-28H,21H2,1-6H3,(H,35,39)/t26-,27+/m0/s1
InChIKeyLGRXLSCOLKDTOH-RRPNLBNLSA-N
XLogP6.11
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
4-[4-[2-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-hydroxy-2-oxoethyl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54005420
tert-butyl 2-(3-amino-2-oxopyrrolidin-1-yl)-2-phenylacetate
CID 75511205
benzhydryl 2-(4-benzhydryloxyphenyl)-2-[(3R)-3-(benzylideneamino)-2-oxoazetidin-1-yl]acetate
CID 57237312
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
benzhydryl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54244350
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate
CID 86819153
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate?
The IUPAC name of benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate (CID 86737994) is benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate.
What is the SMILES notation for benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate?
The canonical SMILES for benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate is CC(C)(C)OC(=O)N[C@H]1CN([C@@H](C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OC(=O)OC(C)(C)C)cc2)C1=O.
What is the InChIKey of benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate?
The InChIKey is LGRXLSCOLKDTOH-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H38N2O8/c1-33(2,3)43-31(39)35-26-21-36(29(26)37)27(22-17-19-25(20-18-22)41-32(40)44-34(4,5)6)30(38)42-28(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,26-28H,21H2,1-6H3,(H,35,39)/t26-,27+/m0/s1.
What are the key properties of benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate?
benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate has a molecular weight of 602.68 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]acetate is sourced from PubChem (CID 86737994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).