ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate

C31H33FN2O9S — CID 160594943

IUPACethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate
SMILESCCOC(=O)[C@H](CC(F)CC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H33FN2O9S/c1-3-43-30(36)23(20-44(40,41)26-16-14-25(15-17-26)34(38)39)18-24(32)19-27(35)29(33-31(37)42-2)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,23-24,28-29H,3,18-20H2,1-2H3,(H,33,37)/t23-,24?,29-/m1/s1
InChIKeyRDMSYESLHFEKRD-KCYCSPNPSA-N
MW628.68 g/mol
LogP4.79
Rot. Bonds15

About ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate

ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate (PubChem CID 160594943) has the molecular formula C31H33FN2O9S and a molecular weight of 628.68 g/mol. Its IUPAC name is ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate.

Molecular Properties

Compound Nameethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate
PubChem CID160594943
Molecular FormulaC31H33FN2O9S
Molecular Weight628.68 g/mol
Exact Mass628.19
IUPAC Nameethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate
SMILESCCOC(=O)[C@H](CC(F)CC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H33FN2O9S/c1-3-43-30(36)23(20-44(40,41)26-16-14-25(15-17-26)34(38)39)18-24(32)19-27(35)29(33-31(37)42-2)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,23-24,28-29H,3,18-20H2,1-2H3,(H,33,37)/t23-,24?,29-/m1/s1
InChIKeyRDMSYESLHFEKRD-KCYCSPNPSA-N
XLogP4.79
TPSA158.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate?
The IUPAC name of ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate (CID 160594943) is ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate.
What is the SMILES notation for ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate?
The canonical SMILES for ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate is CCOC(=O)[C@H](CC(F)CC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate?
The InChIKey is RDMSYESLHFEKRD-KCYCSPNPSA-N. The full InChI is InChI=1S/C31H33FN2O9S/c1-3-43-30(36)23(20-44(40,41)26-16-14-25(15-17-26)34(38)39)18-24(32)19-27(35)29(33-31(37)42-2)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,23-24,28-29H,3,18-20H2,1-2H3,(H,33,37)/t23-,24?,29-/m1/s1.
What are the key properties of ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate?
ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate has a molecular weight of 628.68 g/mol, XLogP of 4.79, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,7S)-4-fluoro-7-(methoxycarbonylamino)-2-[(4-nitrophenyl)sulfonylmethyl]-6-oxo-8,8-diphenyloctanoate is sourced from PubChem (CID 160594943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).