benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

C31H29N3O9 — CID 14095994

IUPACbenzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C31H29N3O9/c35-25(18-32-30(39)40-19-21-10-4-1-5-11-21)33-24-20-41-34(28(24)37)31(17-16-26(36)43-31)29(38)42-27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24,27H,16-20H2,(H,32,39)(H,33,35)
InChIKeyLLNUTWRYCIZXKY-UHFFFAOYSA-N
MW587.59 g/mol
LogP2.54
Rot. Bonds10

About benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (PubChem CID 14095994) has the molecular formula C31H29N3O9 and a molecular weight of 587.59 g/mol. Its IUPAC name is benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
PubChem CID14095994
Molecular FormulaC31H29N3O9
Molecular Weight587.59 g/mol
Exact Mass587.19
IUPAC Namebenzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C(CNC(=O)OCc1ccccc1)NC1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C31H29N3O9/c35-25(18-32-30(39)40-19-21-10-4-1-5-11-21)33-24-20-41-34(28(24)37)31(17-16-26(36)43-31)29(38)42-27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24,27H,16-20H2,(H,32,39)(H,33,35)
InChIKeyLLNUTWRYCIZXKY-UHFFFAOYSA-N
XLogP2.54
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905990
benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 88666034
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14798654
5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 131716297
sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 67906295
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
CID 70428953
benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905971
2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 19869160
2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 67905969
5-oxo-2-[(4S)-3-oxo-4-(2-trimethylsilylethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14095822
2-[(4S)-4-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 70469002

Frequently Asked Questions

What is the IUPAC name of benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The IUPAC name of benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (CID 14095994) is benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.
What is the SMILES notation for benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The canonical SMILES for benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is O=C(CNC(=O)OCc1ccccc1)NC1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O.
What is the InChIKey of benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The InChIKey is LLNUTWRYCIZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O9/c35-25(18-32-30(39)40-19-21-10-4-1-5-11-21)33-24-20-41-34(28(24)37)31(17-16-26(36)43-31)29(38)42-27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24,27H,16-20H2,(H,32,39)(H,33,35).
What are the key properties of benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate has a molecular weight of 587.59 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 14095994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).