2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

C28H43N5O8S — CID 18330102

IUPAC2-(1,3-benzodioxol-5-ylsulfonylamino)-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)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C28H43N5O8S/c34-26(31-16-23(28(36)37)33-42(38,39)22-5-6-24-25(15-22)41-18-40-24)17-32-27(35)21(3-1-19-7-11-29-12-8-19)4-2-20-9-13-30-14-10-20/h5-6,15,19-21,23,29-30,33H,1-4,7-14,16-18H2,(H,31,34)(H,32,35)(H,36,37)
InChIKeyIOBQMMZLUKYEFA-UHFFFAOYSA-N
MW609.75 g/mol
LogP0.56
Rot. Bonds15

About 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18330102) has the molecular formula C28H43N5O8S and a molecular weight of 609.75 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
PubChem CID18330102
Molecular FormulaC28H43N5O8S
Molecular Weight609.75 g/mol
Exact Mass609.28
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonylamino)-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)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C28H43N5O8S/c34-26(31-16-23(28(36)37)33-42(38,39)22-5-6-24-25(15-22)41-18-40-24)17-32-27(35)21(3-1-19-7-11-29-12-8-19)4-2-20-9-13-30-14-10-20/h5-6,15,19-21,23,29-30,33H,1-4,7-14,16-18H2,(H,31,34)(H,32,35)(H,36,37)
InChIKeyIOBQMMZLUKYEFA-UHFFFAOYSA-N
XLogP0.56
TPSA184.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid with MolForge

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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
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
CID 18330169
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-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330099
2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238308
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
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
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-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
N-piperidin-4-yl-1,3-benzodioxole-5-sulfonamide
CID 28811020
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70237108

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 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) is 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonylamino)-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)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is IOBQMMZLUKYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O8S/c34-26(31-16-23(28(36)37)33-42(38,39)22-5-6-24-25(15-22)41-18-40-24)17-32-27(35)21(3-1-19-7-11-29-12-8-19)4-2-20-9-13-30-14-10-20/h5-6,15,19-21,23,29-30,33H,1-4,7-14,16-18H2,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 609.75 g/mol, XLogP of 0.56, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18330102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).