(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid

C15H25N3O5S — CID 18644803

IUPAC(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N(C)CCCC[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H25N3O5S/c1-11(19)17(2)8-4-3-6-12(10-24-16-23)14(20)18-9-5-7-13(18)15(21)22/h12-13H,3-10H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyCKJBKDFNKBORKX-OLZOCXBDSA-N
MW359.45 g/mol
LogP1.74
Rot. Bonds10

About (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18644803) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18644803
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Name(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N(C)CCCC[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H25N3O5S/c1-11(19)17(2)8-4-3-6-12(10-24-16-23)14(20)18-9-5-7-13(18)15(21)22/h12-13H,3-10H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyCKJBKDFNKBORKX-OLZOCXBDSA-N
XLogP1.74
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-4-amino-2-(nitrososulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 18644804
tert-butyl (2S)-1-[6-[acetyl(methyl)amino]-2-(acetylsulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylate
CID 54061465
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
1-[methyl(pentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197967
(2R)-1-[3-(dimethylamino)propyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78948208
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
1-[2-[butyl(methyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 82042254
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55226778
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22805631

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid (CID 18644803) is (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid is CC(=O)N(C)CCCC[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CKJBKDFNKBORKX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25N3O5S/c1-11(19)17(2)8-4-3-6-12(10-24-16-23)14(20)18-9-5-7-13(18)15(21)22/h12-13H,3-10H2,1-2H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-[acetyl(methyl)amino]-2-(nitrososulfanylmethyl)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18644803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).