(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate

C21H27N5O6S — CID 139665082

IUPAC(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)N2CC[C@@H](/N=C(\N)C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C)C1
InChIInChI=1S/C21H27N5O6S/c1-13(27)33-17-9-18(24(2)11-17)20(28)25-8-7-15(10-25)23-19(22)21(29)32-12-14-3-5-16(6-4-14)26(30)31/h3-6,15,17-18H,7-12H2,1-2H3,(H2,22,23)/t15-,17+,18+/m1/s1
InChIKeyNJJKWDVXIIOTMC-NJAFHUGGSA-N
MW477.54 g/mol
LogP0.95
Rot. Bonds6

About (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate

(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate (PubChem CID 139665082) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate
PubChem CID139665082
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)N2CC[C@@H](/N=C(\N)C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C)C1
InChIInChI=1S/C21H27N5O6S/c1-13(27)33-17-9-18(24(2)11-17)20(28)25-8-7-15(10-25)23-19(22)21(29)32-12-14-3-5-16(6-4-14)26(30)31/h3-6,15,17-18H,7-12H2,1-2H3,(H2,22,23)/t15-,17+,18+/m1/s1
InChIKeyNJJKWDVXIIOTMC-NJAFHUGGSA-N
XLogP0.95
TPSA148.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(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 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate
CID 173304120
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 57099932
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate (CID 139665082) is (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate is CC(=O)S[C@H]1C[C@@H](C(=O)N2CC[C@@H](/N=C(\N)C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C)C1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate?
The InChIKey is NJJKWDVXIIOTMC-NJAFHUGGSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-13(27)33-17-9-18(24(2)11-17)20(28)25-8-7-15(10-25)23-19(22)21(29)32-12-14-3-5-16(6-4-14)26(30)31/h3-6,15,17-18H,7-12H2,1-2H3,(H2,22,23)/t15-,17+,18+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate?
(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate has a molecular weight of 477.54 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate is sourced from PubChem (CID 139665082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).