(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C39H41N3O7S — CID 10818452

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N(C)CC[C@@H](O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H41N3O7S/c1-3-25-48-37(44)40(2)24-23-36(43)35-26-34(27-41(35)38(45)49-28-29-19-21-33(22-20-29)42(46)47)50-39(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h3-22,34-36,43H,1,23-28H2,2H3/t34-,35-,36+/m0/s1
InChIKeyFXEIHFAEINPWME-QGBCWPEESA-N
MW695.84 g/mol
LogP7.41
Rot. Bonds14

About (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10818452) has the molecular formula C39H41N3O7S and a molecular weight of 695.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID10818452
Molecular FormulaC39H41N3O7S
Molecular Weight695.84 g/mol
Exact Mass695.27
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N(C)CC[C@@H](O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H41N3O7S/c1-3-25-48-37(44)40(2)24-23-36(43)35-26-34(27-41(35)38(45)49-28-29-19-21-33(22-20-29)42(46)47)50-39(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h3-22,34-36,43H,1,23-28H2,2H3/t34-,35-,36+/m0/s1
InChIKeyFXEIHFAEINPWME-QGBCWPEESA-N
XLogP7.41
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.84
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 10818452) is (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N(C)CC[C@@H](O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is FXEIHFAEINPWME-QGBCWPEESA-N. The full InChI is InChI=1S/C39H41N3O7S/c1-3-25-48-37(44)40(2)24-23-36(43)35-26-34(27-41(35)38(45)49-28-29-19-21-33(22-20-29)42(46)47)50-39(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h3-22,34-36,43H,1,23-28H2,2H3/t34-,35-,36+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 695.84 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-1-hydroxy-3-[methyl(prop-2-enoxycarbonyl)amino]propyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10818452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).