6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid

C18H35N2O6PS — CID 157294015

IUPAC6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid
SMILESCOCCCSCC(=O)N1CCCC1C(=O)NCCCCCCOP(C)(=O)O
InChIInChI=1S/C18H35N2O6PS/c1-25-12-8-14-28-15-17(21)20-11-7-9-16(20)18(22)19-10-5-3-4-6-13-26-27(2,23)24/h16H,3-15H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyCADJGCFMERRKAY-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.26
Rot. Bonds15

About 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid

6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid (PubChem CID 157294015) has the molecular formula C18H35N2O6PS and a molecular weight of 438.53 g/mol. Its IUPAC name is 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid.

Molecular Properties

Compound Name6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid
PubChem CID157294015
Molecular FormulaC18H35N2O6PS
Molecular Weight438.53 g/mol
Exact Mass438.20
IUPAC Name6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid
SMILESCOCCCSCC(=O)N1CCCC1C(=O)NCCCCCCOP(C)(=O)O
InChIInChI=1S/C18H35N2O6PS/c1-25-12-8-14-28-15-17(21)20-11-7-9-16(20)18(22)19-10-5-3-4-6-13-26-27(2,23)24/h16H,3-15H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyCADJGCFMERRKAY-UHFFFAOYSA-N
XLogP2.26
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid
CID 171418627
7-[[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]pyrrolidine-2-carbonyl]amino]heptylazanium
CID 142081037
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993
N-(6-aminohexyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidine-2-carboxamide
CID 10293594
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
(2S)-N-(3-methoxypropyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94106905
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178
(2R)-1-[4-(2-methoxyethoxy)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104860990
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid?
The IUPAC name of 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid (CID 157294015) is 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid.
What is the SMILES notation for 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid?
The canonical SMILES for 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid is COCCCSCC(=O)N1CCCC1C(=O)NCCCCCCOP(C)(=O)O.
What is the InChIKey of 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid?
The InChIKey is CADJGCFMERRKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2O6PS/c1-25-12-8-14-28-15-17(21)20-11-7-9-16(20)18(22)19-10-5-3-4-6-13-26-27(2,23)24/h16H,3-15H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid?
6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid has a molecular weight of 438.53 g/mol, XLogP of 2.26, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(3-methoxypropylsulfanyl)acetyl]pyrrolidine-2-carbonyl]amino]hexoxy-methylphosphinic acid is sourced from PubChem (CID 157294015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).