2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

C29H47N5O6S — CID 18330099

IUPAC2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C29H47N5O6S/c35-27(32-20-26(29(37)38)34-41(39,40)19-14-22-4-2-1-3-5-22)21-33-28(36)25(8-6-23-10-15-30-16-11-23)9-7-24-12-17-31-18-13-24/h1-5,23-26,30-31,34H,6-21H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyHODQWSBJOITRJV-UHFFFAOYSA-N
MW593.79 g/mol
LogP1.01
Rot. Bonds17

About 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18330099) has the molecular formula C29H47N5O6S and a molecular weight of 593.79 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
PubChem CID18330099
Molecular FormulaC29H47N5O6S
Molecular Weight593.79 g/mol
Exact Mass593.32
IUPAC Name2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C29H47N5O6S/c35-27(32-20-26(29(37)38)34-41(39,40)19-14-22-4-2-1-3-5-22)21-33-28(36)25(8-6-23-10-15-30-16-11-23)9-7-24-12-17-31-18-13-24/h1-5,23-26,30-31,34H,6-21H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyHODQWSBJOITRJV-UHFFFAOYSA-N
XLogP1.01
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238308
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330178
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238201
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 18330169
2-(1,3-benzothiazol-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238164
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 18330164
2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330102
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70237108
2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride
CID 70234681
3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330229
(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57305521
methyl (2R)-2-(benzylsulfonylamino)-5-piperidin-4-ylpentanoate
CID 126745967

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (CID 18330099) is 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is HODQWSBJOITRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O6S/c35-27(32-20-26(29(37)38)34-41(39,40)19-14-22-4-2-1-3-5-22)21-33-28(36)25(8-6-23-10-15-30-16-11-23)9-7-24-12-17-31-18-13-24/h1-5,23-26,30-31,34H,6-21H2,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 593.79 g/mol, XLogP of 1.01, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18330099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).