(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C37H40N4O8S2 — CID 70192735

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(NS(N)(=O)=O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H40N4O8S2/c1-36(2,3)49-34(42)33(39-51(38,46)47)32-23-31(24-40(32)35(43)48-25-26-19-21-30(22-20-26)41(44)45)50-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-33,39H,23-25H2,1-3H3,(H2,38,46,47)/t31-,32-,33?/m0/s1
InChIKeyYWZKNNRXKUCYLI-KOPQTXDBSA-N
MW732.88 g/mol
LogP5.90
Rot. Bonds12

About (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 70192735) has the molecular formula C37H40N4O8S2 and a molecular weight of 732.88 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID70192735
Molecular FormulaC37H40N4O8S2
Molecular Weight732.88 g/mol
Exact Mass732.23
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(NS(N)(=O)=O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C37H40N4O8S2/c1-36(2,3)49-34(42)33(39-51(38,46)47)32-23-31(24-40(32)35(43)48-25-26-19-21-30(22-20-26)41(44)45)50-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-33,39H,23-25H2,1-3H3,(H2,38,46,47)/t31-,32-,33?/m0/s1
InChIKeyYWZKNNRXKUCYLI-KOPQTXDBSA-N
XLogP5.90
TPSA171.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 55.90
H-Bond Donors ≤ 52
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[hydroxy-[1-[(4-nitrophenyl)methoxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15459661
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 134695382
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10675711
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 44593771
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
CID 98044946
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate
CID 18915352

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 70192735) is (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C(NS(N)(=O)=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-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is YWZKNNRXKUCYLI-KOPQTXDBSA-N. The full InChI is InChI=1S/C37H40N4O8S2/c1-36(2,3)49-34(42)33(39-51(38,46)47)32-23-31(24-40(32)35(43)48-25-26-19-21-30(22-20-26)41(44)45)50-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22,31-33,39H,23-25H2,1-3H3,(H2,38,46,47)/t31-,32-,33?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 732.88 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(sulfamoylamino)ethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70192735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).