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

C27H42ClN5O6S — CID 18330178

IUPAC2-[(4-chlorophenyl)sulfonylamino]-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)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C27H42ClN5O6S/c28-22-5-7-23(8-6-22)40(38,39)33-24(27(36)37)17-31-25(34)18-32-26(35)21(3-1-19-9-13-29-14-10-19)4-2-20-11-15-30-16-12-20/h5-8,19-21,24,29-30,33H,1-4,9-18H2,(H,31,34)(H,32,35)(H,36,37)
InChIKeyYMSUWQVMRFINAH-UHFFFAOYSA-N
MW600.18 g/mol
LogP1.48
Rot. Bonds15

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

2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18330178) has the molecular formula C27H42ClN5O6S and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
PubChem CID18330178
Molecular FormulaC27H42ClN5O6S
Molecular Weight600.18 g/mol
Exact Mass599.25
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-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)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C27H42ClN5O6S/c28-22-5-7-23(8-6-22)40(38,39)33-24(27(36)37)17-31-25(34)18-32-26(35)21(3-1-19-9-13-29-14-10-19)4-2-20-11-15-30-16-12-20/h5-8,19-21,24,29-30,33H,1-4,9-18H2,(H,31,34)(H,32,35)(H,36,37)
InChIKeyYMSUWQVMRFINAH-UHFFFAOYSA-N
XLogP1.48
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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;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
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
(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
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 18330085

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (CID 18330178) is 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-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)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is YMSUWQVMRFINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN5O6S/c28-22-5-7-23(8-6-22)40(38,39)33-24(27(36)37)17-31-25(34)18-32-26(35)21(3-1-19-9-13-29-14-10-19)4-2-20-11-15-30-16-12-20/h5-8,19-21,24,29-30,33H,1-4,9-18H2,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 600.18 g/mol, XLogP of 1.48, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18330178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).