(4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one

C19H36N2O2S2 — CID 167210152

IUPAC(4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one
SMILESCCC(=O)[C@@H](CCC(C)N1CCC[C@@H]1C(=O)C(C)C)NC(S)CSC
InChIInChI=1S/C19H36N2O2S2/c1-6-17(22)15(20-18(24)12-25-5)10-9-14(4)21-11-7-8-16(21)19(23)13(2)3/h13-16,18,20,24H,6-12H2,1-5H3/t14?,15-,16-,18?/m1/s1
InChIKeyYCSKISISKMTLDZ-GARNVTTQSA-N
MW388.64 g/mol
LogP3.40
Rot. Bonds12

About (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one

(4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one (PubChem CID 167210152) has the molecular formula C19H36N2O2S2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one.

Molecular Properties

Compound Name(4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one
PubChem CID167210152
Molecular FormulaC19H36N2O2S2
Molecular Weight388.64 g/mol
Exact Mass388.22
IUPAC Name(4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one
SMILESCCC(=O)[C@@H](CCC(C)N1CCC[C@@H]1C(=O)C(C)C)NC(S)CSC
InChIInChI=1S/C19H36N2O2S2/c1-6-17(22)15(20-18(24)12-25-5)10-9-14(4)21-11-7-8-16(21)19(23)13(2)3/h13-16,18,20,24H,6-12H2,1-5H3/t14?,15-,16-,18?/m1/s1
InChIKeyYCSKISISKMTLDZ-GARNVTTQSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]hexan-1-one
CID 155410208
1-octan-2-ylpyrrolidine-2-carboxylic acid
CID 65056476
2-methyl-1-(1-sulfanylpyrrolidin-2-yl)propan-1-one
CID 170075221
potassium;carbanide;ethane;ethene;2-methyl-1-(1-propan-2-ylpyrrolidin-2-yl)propan-1-one
CID 157097764
1-butan-2-ylpyrrolidine-2-carboxamide
CID 131201186
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone
CID 80557727
(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid
CID 152958248
2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
2-methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one?
The IUPAC name of (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one (CID 167210152) is (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one.
What is the SMILES notation for (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one?
The canonical SMILES for (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one is CCC(=O)[C@@H](CCC(C)N1CCC[C@@H]1C(=O)C(C)C)NC(S)CSC.
What is the InChIKey of (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one?
The InChIKey is YCSKISISKMTLDZ-GARNVTTQSA-N. The full InChI is InChI=1S/C19H36N2O2S2/c1-6-17(22)15(20-18(24)12-25-5)10-9-14(4)21-11-7-8-16(21)19(23)13(2)3/h13-16,18,20,24H,6-12H2,1-5H3/t14?,15-,16-,18?/m1/s1.
What are the key properties of (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one?
(4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one has a molecular weight of 388.64 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[(2R)-2-(2-methylpropanoyl)pyrrolidin-1-yl]-4-[(2-methylsulfanyl-1-sulfanylethyl)amino]octan-3-one is sourced from PubChem (CID 167210152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).