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

C26H42N6O6S — CID 18330169

IUPAC3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
SMILESO=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C26H42N6O6S/c33-24(30-17-23(26(35)36)32-39(37,38)22-2-1-11-29-16-22)18-31-25(34)21(5-3-19-7-12-27-13-8-19)6-4-20-9-14-28-15-10-20/h1-2,11,16,19-21,23,27-28,32H,3-10,12-15,17-18H2,(H,30,33)(H,31,34)(H,35,36)
InChIKeyKUHCZKMJIRSXLW-UHFFFAOYSA-N
MW566.73 g/mol
LogP0.22
Rot. Bonds15

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

3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid (PubChem CID 18330169) has the molecular formula C26H42N6O6S and a molecular weight of 566.73 g/mol. Its IUPAC name is 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
PubChem CID18330169
Molecular FormulaC26H42N6O6S
Molecular Weight566.73 g/mol
Exact Mass566.29
IUPAC Name3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
SMILESO=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C26H42N6O6S/c33-24(30-17-23(26(35)36)32-39(37,38)22-2-1-11-29-16-22)18-31-25(34)21(5-3-19-7-12-27-13-8-19)6-4-20-9-14-28-15-10-20/h1-2,11,16,19-21,23,27-28,32H,3-10,12-15,17-18H2,(H,30,33)(H,31,34)(H,35,36)
InChIKeyKUHCZKMJIRSXLW-UHFFFAOYSA-N
XLogP0.22
TPSA178.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330099
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
(2R)-2-(pyridin-3-ylsulfonylamino)pentanoic acid
CID 104935414
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
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-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 18330085
(2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463679
(2S)-2-(pyridin-3-ylsulfonylamino)-3-(thieno[2,3-b]thiophene-5-carbonylamino)propanoic acid
CID 10787776
(2S)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 70181720

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid (CID 18330169) is 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid is O=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NCC(NS(=O)(=O)c1cccnc1)C(=O)O.
What is the InChIKey of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid?
The InChIKey is KUHCZKMJIRSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O6S/c33-24(30-17-23(26(35)36)32-39(37,38)22-2-1-11-29-16-22)18-31-25(34)21(5-3-19-7-12-27-13-8-19)6-4-20-9-14-28-15-10-20/h1-2,11,16,19-21,23,27-28,32H,3-10,12-15,17-18H2,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid?
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid has a molecular weight of 566.73 g/mol, XLogP of 0.22, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 18330169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).