(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate

C18H24N4O6S2 — CID 10789972

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESNC(=O)CNC(=O)CCSC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N4O6S2/c19-16(23)8-20-17(24)5-6-30-11-14-7-15(29)9-21(14)18(25)28-10-12-1-3-13(4-2-12)22(26)27/h1-4,14-15,29H,5-11H2,(H2,19,23)(H,20,24)/t14-,15-/m0/s1
InChIKeyXXUPXSAQGIFCRS-GJZGRUSLSA-N
MW456.55 g/mol
LogP1.33
Rot. Bonds10

About (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10789972) has the molecular formula C18H24N4O6S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10789972
Molecular FormulaC18H24N4O6S2
Molecular Weight456.55 g/mol
Exact Mass456.11
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESNC(=O)CNC(=O)CCSC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H24N4O6S2/c19-16(23)8-20-17(24)5-6-30-11-14-7-15(29)9-21(14)18(25)28-10-12-1-3-13(4-2-12)22(26)27/h1-4,14-15,29H,5-11H2,(H2,19,23)(H,20,24)/t14-,15-/m0/s1
InChIKeyXXUPXSAQGIFCRS-GJZGRUSLSA-N
XLogP1.33
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2S,4R)-2-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4R)-2-(difluoromethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 56991440
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 57119996

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10789972) is (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate is NC(=O)CNC(=O)CCSC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is XXUPXSAQGIFCRS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N4O6S2/c19-16(23)8-20-17(24)5-6-30-11-14-7-15(29)9-21(14)18(25)28-10-12-1-3-13(4-2-12)22(26)27/h1-4,14-15,29H,5-11H2,(H2,19,23)(H,20,24)/t14-,15-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10789972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).