2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride

C39H55Cl2N5O6S — CID 70234681

IUPAC2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride
SMILESCC(CC(=O)NCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)(NC(=O)C(CCC1CCNCC1)CCC1CCNCC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C39H53N5O6S.2ClH/c1-39(33-9-3-2-4-10-33,43-37(46)31(13-11-28-17-21-40-22-18-28)14-12-29-19-23-41-24-20-29)26-36(45)42-27-35(38(47)48)44-51(49,50)34-16-15-30-7-5-6-8-32(30)25-34;;/h2-10,15-16,25,28-29,31,35,40-41,44H,11-14,17-24,26-27H2,1H3,(H,42,45)(H,43,46)(H,47,48);2*1H
InChIKeyLNPGQQQHBCEUGM-UHFFFAOYSA-N
MW792.87 g/mol
LogP5.13
Rot. Bonds17

About 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride

2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride (PubChem CID 70234681) has the molecular formula C39H55Cl2N5O6S and a molecular weight of 792.87 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride
PubChem CID70234681
Molecular FormulaC39H55Cl2N5O6S
Molecular Weight792.87 g/mol
Exact Mass791.33
IUPAC Name2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride
SMILESCC(CC(=O)NCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)(NC(=O)C(CCC1CCNCC1)CCC1CCNCC1)c1ccccc1.Cl.Cl
InChIInChI=1S/C39H53N5O6S.2ClH/c1-39(33-9-3-2-4-10-33,43-37(46)31(13-11-28-17-21-40-22-18-28)14-12-29-19-23-41-24-20-29)26-36(45)42-27-35(38(47)48)44-51(49,50)34-16-15-30-7-5-6-8-32(30)25-34;;/h2-10,15-16,25,28-29,31,35,40-41,44H,11-14,17-24,26-27H2,1H3,(H,42,45)(H,43,46)(H,47,48);2*1H
InChIKeyLNPGQQQHBCEUGM-UHFFFAOYSA-N
XLogP5.13
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.87
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride with MolForge

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Related Compounds

2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 18330085
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-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330178
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
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
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
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
tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
CID 18330142
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride?
The IUPAC name of 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) is 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride?
The canonical SMILES for 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride is CC(CC(=O)NCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)(NC(=O)C(CCC1CCNCC1)CCC1CCNCC1)c1ccccc1.Cl.Cl.
What is the InChIKey of 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride?
The InChIKey is LNPGQQQHBCEUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O6S.2ClH/c1-39(33-9-3-2-4-10-33,43-37(46)31(13-11-28-17-21-40-22-18-28)14-12-29-19-23-41-24-20-29)26-36(45)42-27-35(38(47)48)44-51(49,50)34-16-15-30-7-5-6-8-32(30)25-34;;/h2-10,15-16,25,28-29,31,35,40-41,44H,11-14,17-24,26-27H2,1H3,(H,42,45)(H,43,46)(H,47,48);2*1H.
What are the key properties of 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride?
2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride has a molecular weight of 792.87 g/mol, XLogP of 5.13, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfonylamino)-3-[[3-phenyl-3-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]butanoyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 70234681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).