(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C36H39N3O5S — CID 10841639

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCN(C)CC[C@@H](O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H39N3O5S/c1-37(2)23-22-34(40)33-24-32(25-38(33)35(41)44-26-27-18-20-31(21-19-27)39(42)43)45-36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,32-34,40H,22-26H2,1-2H3/t32-,33-,34+/m0/s1
InChIKeyDOPHNZOCPTXEEC-DHWXLLNHSA-N
MW625.79 g/mol
LogP6.71
Rot. Bonds12

About (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10841639) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID10841639
Molecular FormulaC36H39N3O5S
Molecular Weight625.79 g/mol
Exact Mass625.26
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCN(C)CC[C@@H](O)[C@@H]1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H39N3O5S/c1-37(2)23-22-34(40)33-24-32(25-38(33)35(41)44-26-27-18-20-31(21-19-27)39(42)43)45-36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,32-34,40H,22-26H2,1-2H3/t32-,33-,34+/m0/s1
InChIKeyDOPHNZOCPTXEEC-DHWXLLNHSA-N
XLogP6.71
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 10841639) is (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CN(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)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is DOPHNZOCPTXEEC-DHWXLLNHSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-37(2)23-22-34(40)33-24-32(25-38(33)35(41)44-26-27-18-20-31(21-19-27)39(42)43)45-36(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-21,32-34,40H,22-26H2,1-2H3/t32-,33-,34+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[(1R)-3-(dimethylamino)-1-hydroxypropyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10841639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).