S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate

C20H26N4O6S — CID 139665070

IUPACS-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C)C1
InChIInChI=1S/C20H26N4O6S/c1-13(25)31-17-9-18(22(2)11-17)19(26)23-8-7-15(10-23)21-20(27)30-12-14-3-5-16(6-4-14)24(28)29/h3-6,15,17-18H,7-12H2,1-2H3,(H,21,27)/t15-,17+,18+/m1/s1
InChIKeyUPNTWCXFQHHZAF-NJAFHUGGSA-N
MW450.52 g/mol
LogP1.77
Rot. Bonds6

About S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate

S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate (PubChem CID 139665070) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
PubChem CID139665070
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC NameS-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C)C1
InChIInChI=1S/C20H26N4O6S/c1-13(25)31-17-9-18(22(2)11-17)19(26)23-8-7-15(10-23)21-20(27)30-12-14-3-5-16(6-4-14)24(28)29/h3-6,15,17-18H,7-12H2,1-2H3,(H,21,27)/t15-,17+,18+/m1/s1
InChIKeyUPNTWCXFQHHZAF-NJAFHUGGSA-N
XLogP1.77
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate
CID 139665082
(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 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 22242830
3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175803732
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(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 (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 151205906
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
CID 67733624
(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(2-amino-2-oxoethyl)-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 139665065

Frequently Asked Questions

What is the IUPAC name of S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate (CID 139665070) is S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)C2)N(C)C1.
What is the InChIKey of S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is UPNTWCXFQHHZAF-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-13(25)31-17-9-18(22(2)11-17)19(26)23-8-7-15(10-23)21-20(27)30-12-14-3-5-16(6-4-14)24(28)29/h3-6,15,17-18H,7-12H2,1-2H3,(H,21,27)/t15-,17+,18+/m1/s1.
What are the key properties of S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate?
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 450.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 139665070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).