benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C38H35N3O9 — CID 67905990

IUPACbenzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESCC(=O)N(c1ccccc1CNC(=O)OCc1ccccc1)[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C38H35N3O9/c1-26(42)40(31-20-12-11-19-30(31)23-39-37(46)47-24-27-13-5-2-6-14-27)32-25-48-41(35(32)44)38(22-21-33(43)50-38)36(45)49-34(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-20,32,34H,21-25H2,1H3,(H,39,46)/t32-,38?/m0/s1
InChIKeyVLCYCQHKJUDLHY-MDYKADOQSA-N
MW677.71 g/mol
LogP4.97
Rot. Bonds11

About benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 67905990) has the molecular formula C38H35N3O9 and a molecular weight of 677.71 g/mol. Its IUPAC name is benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
PubChem CID67905990
Molecular FormulaC38H35N3O9
Molecular Weight677.71 g/mol
Exact Mass677.24
IUPAC Namebenzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESCC(=O)N(c1ccccc1CNC(=O)OCc1ccccc1)[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O
InChIInChI=1S/C38H35N3O9/c1-26(42)40(31-20-12-11-19-30(31)23-39-37(46)47-24-27-13-5-2-6-14-27)32-25-48-41(35(32)44)38(22-21-33(43)50-38)36(45)49-34(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-20,32,34H,21-25H2,1H3,(H,39,46)/t32-,38?/m0/s1
InChIKeyVLCYCQHKJUDLHY-MDYKADOQSA-N
XLogP4.97
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.71
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate with MolForge

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Related Compounds

benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14095994
sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 67906295
benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905971
sodium 2-[(4S)-4-(N-acetyl-2-hydroxyanilino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67906057
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
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
5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
CID 70428953
methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
CID 67901966
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-(dimethylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 14096184

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The IUPAC name of benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 67905990) is benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is CC(=O)N(c1ccccc1CNC(=O)OCc1ccccc1)[C@H]1CON(C2(C(=O)OC(c3ccccc3)c3ccccc3)CCC(=O)O2)C1=O.
What is the InChIKey of benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The InChIKey is VLCYCQHKJUDLHY-MDYKADOQSA-N. The full InChI is InChI=1S/C38H35N3O9/c1-26(42)40(31-20-12-11-19-30(31)23-39-37(46)47-24-27-13-5-2-6-14-27)32-25-48-41(35(32)44)38(22-21-33(43)50-38)36(45)49-34(28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-20,32,34H,21-25H2,1H3,(H,39,46)/t32-,38?/m0/s1.
What are the key properties of benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 677.71 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 67905990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).