(4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate

C18H22N4O5S2 — CID 22874024

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCSC(C(=O)NCC#N)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O5S2/c1-2-29-16(17(23)20-8-7-19)15-9-14(28)10-21(15)18(24)27-11-12-3-5-13(6-4-12)22(25)26/h3-6,14-16,28H,2,8-11H2,1H3,(H,20,23)/t14-,15-,16?/m0/s1
InChIKeyGYVMKMNLBIOTDW-KSCSMHSMSA-N
MW438.53 g/mol
LogP2.37
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 22874024) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID22874024
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCSC(C(=O)NCC#N)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O5S2/c1-2-29-16(17(23)20-8-7-19)15-9-14(28)10-21(15)18(24)27-11-12-3-5-13(6-4-12)22(25)26/h3-6,14-16,28H,2,8-11H2,1H3,(H,20,23)/t14-,15-,16?/m0/s1
InChIKeyGYVMKMNLBIOTDW-KSCSMHSMSA-N
XLogP2.37
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-[[(2R)-2-hydroxybutyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 15283425
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-2-[[(2S)-1-hydroxybutan-2-yl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 54427220
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10789972
(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-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 22874024) is (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate is CCSC(C(=O)NCC#N)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is GYVMKMNLBIOTDW-KSCSMHSMSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-2-29-16(17(23)20-8-7-19)15-9-14(28)10-21(15)18(24)27-11-12-3-5-13(6-4-12)22(25)26/h3-6,14-16,28H,2,8-11H2,1H3,(H,20,23)/t14-,15-,16?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[2-(cyanomethylamino)-1-ethylsulfanyl-2-oxoethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22874024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).