prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C28H30N4O8S — CID 139709267

IUPACprop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)[C@@H]2C[C@H](SC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H30N4O8S/c1-2-16-39-27(35)30-14-12-29(13-15-30)25(33)24-17-23(41-26(34)21-6-4-3-5-7-21)18-31(24)28(36)40-19-20-8-10-22(11-9-20)32(37)38/h2-11,23-24H,1,12-19H2/t23-,24-/m0/s1
InChIKeyLFEJEEXGWOSTFG-ZEQRLZLVSA-N
MW582.64 g/mol
LogP3.71
Rot. Bonds8

About prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate

prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 139709267) has the molecular formula C28H30N4O8S and a molecular weight of 582.64 g/mol. Its IUPAC name is prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID139709267
Molecular FormulaC28H30N4O8S
Molecular Weight582.64 g/mol
Exact Mass582.18
IUPAC Nameprop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)[C@@H]2C[C@H](SC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H30N4O8S/c1-2-16-39-27(35)30-14-12-29(13-15-30)25(33)24-17-23(41-26(34)21-6-4-3-5-7-21)18-31(24)28(36)40-19-20-8-10-22(11-9-20)32(37)38/h2-11,23-24H,1,12-19H2/t23-,24-/m0/s1
InChIKeyLFEJEEXGWOSTFG-ZEQRLZLVSA-N
XLogP3.71
TPSA139.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139627179
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 139665065
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57289162
(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-hydroxy-2-[4-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 86753701
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 139709267) is prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(=O)[C@@H]2C[C@H](SC(=O)c3ccccc3)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is LFEJEEXGWOSTFG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N4O8S/c1-2-16-39-27(35)30-14-12-29(13-15-30)25(33)24-17-23(41-26(34)21-6-4-3-5-7-21)18-31(24)28(36)40-19-20-8-10-22(11-9-20)32(37)38/h2-11,23-24H,1,12-19H2/t23-,24-/m0/s1.
What are the key properties of prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 582.64 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(2S,4S)-4-benzoylsulfanyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 139709267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).