(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate

C27H30N4O11S — CID 22864772

IUPAC(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
SMILESCC(=O)OC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)C[C@@H]1C[C@H](SC(C)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N4O11S/c1-17(32)42-24(13-28-26(34)40-15-19-3-7-21(8-4-19)30(36)37)11-23-12-25(43-18(2)33)14-29(23)27(35)41-16-20-5-9-22(10-6-20)31(38)39/h3-10,23-25H,11-16H2,1-2H3,(H,28,34)/t23-,24?,25+/m1/s1
InChIKeyHAFKNJSWBLXQFU-PPCJQXESSA-N
MW618.62 g/mol
LogP4.11
Rot. Bonds12

About (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate (PubChem CID 22864772) has the molecular formula C27H30N4O11S and a molecular weight of 618.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
PubChem CID22864772
Molecular FormulaC27H30N4O11S
Molecular Weight618.62 g/mol
Exact Mass618.16
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
SMILESCC(=O)OC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)C[C@@H]1C[C@H](SC(C)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N4O11S/c1-17(32)42-24(13-28-26(34)40-15-19-3-7-21(8-4-19)30(36)37)11-23-12-25(43-18(2)33)14-29(23)27(35)41-16-20-5-9-22(10-6-20)31(38)39/h3-10,23-25H,11-16H2,1-2H3,(H,28,34)/t23-,24?,25+/m1/s1
InChIKeyHAFKNJSWBLXQFU-PPCJQXESSA-N
XLogP4.11
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[2-[(4-nitrophenyl)methoxycarbonylamino]ethoxymethyl]pyrrolidine-1-carboxylate
CID 57041719
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
(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 (2R,4S)-4-acetylsulfanyl-2-[2-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]propyl]pyrrolidine-1-carboxylate
CID 22864776
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[3-(iodomethylamino)-2-methyl-3-oxo-1-sulfanylpropyl]pyrrolidine-1-carboxylate
CID 18915352
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
CID 19884072

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate (CID 22864772) is (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate is CC(=O)OC(CNC(=O)OCc1ccc([N+](=O)[O-])cc1)C[C@@H]1C[C@H](SC(C)=O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is HAFKNJSWBLXQFU-PPCJQXESSA-N. The full InChI is InChI=1S/C27H30N4O11S/c1-17(32)42-24(13-28-26(34)40-15-19-3-7-21(8-4-19)30(36)37)11-23-12-25(43-18(2)33)14-29(23)27(35)41-16-20-5-9-22(10-6-20)31(38)39/h3-10,23-25H,11-16H2,1-2H3,(H,28,34)/t23-,24?,25+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 618.62 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22864772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).