[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate

C41H33N3O8S — CID 18656019

IUPAC[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate
SMILESO=C1NC(=O)c2c1cccc2C(=O)OC[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H33N3O8S/c45-37-34-17-10-18-35(36(34)38(46)42-37)39(47)51-26-32-23-33(24-43(32)40(48)52-25-27-19-21-31(22-20-27)44(49)50)53-41(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-22,32-33H,23-26H2,(H,42,45,46)/t32-,33-/m0/s1
InChIKeyCPAMSZFOAIKUTO-LQJZCPKCSA-N
MW727.80 g/mol
LogP7.14
Rot. Bonds11

About [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate

[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate (PubChem CID 18656019) has the molecular formula C41H33N3O8S and a molecular weight of 727.80 g/mol. Its IUPAC name is [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate.

Molecular Properties

Compound Name[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate
PubChem CID18656019
Molecular FormulaC41H33N3O8S
Molecular Weight727.80 g/mol
Exact Mass727.20
IUPAC Name[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate
SMILESO=C1NC(=O)c2c1cccc2C(=O)OC[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C41H33N3O8S/c45-37-34-17-10-18-35(36(34)38(46)42-37)39(47)51-26-32-23-33(24-43(32)40(48)52-25-27-19-21-31(22-20-27)44(49)50)53-41(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-22,32-33H,23-26H2,(H,42,45,46)/t32-,33-/m0/s1
InChIKeyCPAMSZFOAIKUTO-LQJZCPKCSA-N
XLogP7.14
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 57.14
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate?
The IUPAC name of [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate (CID 18656019) is [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate.
What is the SMILES notation for [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate?
The canonical SMILES for [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate is O=C1NC(=O)c2c1cccc2C(=O)OC[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate?
The InChIKey is CPAMSZFOAIKUTO-LQJZCPKCSA-N. The full InChI is InChI=1S/C41H33N3O8S/c45-37-34-17-10-18-35(36(34)38(46)42-37)39(47)51-26-32-23-33(24-43(32)40(48)52-25-27-19-21-31(22-20-27)44(49)50)53-41(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-22,32-33H,23-26H2,(H,42,45,46)/t32-,33-/m0/s1.
What are the key properties of [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate?
[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate has a molecular weight of 727.80 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate is sourced from PubChem (CID 18656019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).