[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate

C33H42ClN5O8S — CID 66852708

IUPAC[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate
SMILESCCCC(=O)N(CC)CCC(=O)OCN1C=C2C(=O)N(C3CCN(C(=O)[C@H](O)CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)CN2C1
InChIInChI=1S/C33H42ClN5O8S/c1-3-5-30(41)36(4-2)15-12-31(42)47-22-35-18-28-32(43)39(21-38(28)20-35)26-10-13-37(14-11-26)33(44)29(40)19-48(45,46)27-9-7-23-16-25(34)8-6-24(23)17-27/h6-9,16-18,26,29,40H,3-5,10-15,19-22H2,1-2H3/t29-/m1/s1
InChIKeyPSKHLBYQMYOWGA-GDLZYMKVSA-N
MW704.25 g/mol
LogP2.37
Rot. Bonds13

About [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate

[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate (PubChem CID 66852708) has the molecular formula C33H42ClN5O8S and a molecular weight of 704.25 g/mol. Its IUPAC name is [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate.

Molecular Properties

Compound Name[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate
PubChem CID66852708
Molecular FormulaC33H42ClN5O8S
Molecular Weight704.25 g/mol
Exact Mass703.24
IUPAC Name[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate
SMILESCCCC(=O)N(CC)CCC(=O)OCN1C=C2C(=O)N(C3CCN(C(=O)[C@H](O)CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)CN2C1
InChIInChI=1S/C33H42ClN5O8S/c1-3-5-30(41)36(4-2)15-12-31(42)47-22-35-18-28-32(43)39(21-38(28)20-35)26-10-13-37(14-11-26)33(44)29(40)19-48(45,46)27-9-7-23-16-25(34)8-6-24(23)17-27/h6-9,16-18,26,29,40H,3-5,10-15,19-22H2,1-2H3/t29-/m1/s1
InChIKeyPSKHLBYQMYOWGA-GDLZYMKVSA-N
XLogP2.37
TPSA148.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate?
The IUPAC name of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate (CID 66852708) is [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate.
What is the SMILES notation for [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate?
The canonical SMILES for [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate is CCCC(=O)N(CC)CCC(=O)OCN1C=C2C(=O)N(C3CCN(C(=O)[C@H](O)CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)CN2C1.
What is the InChIKey of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate?
The InChIKey is PSKHLBYQMYOWGA-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H42ClN5O8S/c1-3-5-30(41)36(4-2)15-12-31(42)47-22-35-18-28-32(43)39(21-38(28)20-35)26-10-13-37(14-11-26)33(44)29(40)19-48(45,46)27-9-7-23-16-25(34)8-6-24(23)17-27/h6-9,16-18,26,29,40H,3-5,10-15,19-22H2,1-2H3/t29-/m1/s1.
What are the key properties of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate?
[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate has a molecular weight of 704.25 g/mol, XLogP of 2.37, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl 3-[butanoyl(ethyl)amino]propanoate is sourced from PubChem (CID 66852708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).