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

C32H38ClN5O8S — CID 66853358

IUPAC[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate
SMILESCCCC(=O)N(C)CCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C32H38ClN5O8S/c1-3-4-29(40)35(2)12-11-30(41)46-19-28-34-17-25-18-37(32(43)38(25)28)24-9-13-36(14-10-24)31(42)27(39)20-47(44,45)26-8-6-21-15-23(33)7-5-22(21)16-26/h5-8,15-17,24,27,39H,3-4,9-14,18-20H2,1-2H3/t27-/m1/s1
InChIKeyUBURQDDWJCVFCU-HHHXNRCGSA-N
MW688.20 g/mol
LogP2.99
Rot. Bonds12

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

[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate (PubChem CID 66853358) has the molecular formula C32H38ClN5O8S and a molecular weight of 688.20 g/mol. Its IUPAC name is [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate.

Molecular Properties

Compound Name[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate
PubChem CID66853358
Molecular FormulaC32H38ClN5O8S
Molecular Weight688.20 g/mol
Exact Mass687.21
IUPAC Name[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate
SMILESCCCC(=O)N(C)CCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C32H38ClN5O8S/c1-3-4-29(40)35(2)12-11-30(41)46-19-28-34-17-25-18-37(32(43)38(25)28)24-9-13-36(14-10-24)31(42)27(39)20-47(44,45)26-8-6-21-15-23(33)7-5-22(21)16-26/h5-8,15-17,24,27,39H,3-4,9-14,18-20H2,1-2H3/t27-/m1/s1
InChIKeyUBURQDDWJCVFCU-HHHXNRCGSA-N
XLogP2.99
TPSA159.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.20
LogP ≤ 52.99
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]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate?
The IUPAC name of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate (CID 66853358) is [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate.
What is the SMILES notation for [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate?
The canonical SMILES for [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate is CCCC(=O)N(C)CCC(=O)OCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2.
What is the InChIKey of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate?
The InChIKey is UBURQDDWJCVFCU-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H38ClN5O8S/c1-3-4-29(40)35(2)12-11-30(41)46-19-28-34-17-25-18-37(32(43)38(25)28)24-9-13-36(14-10-24)31(42)27(39)20-47(44,45)26-8-6-21-15-23(33)7-5-22(21)16-26/h5-8,15-17,24,27,39H,3-4,9-14,18-20H2,1-2H3/t27-/m1/s1.
What are the key properties of [6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate?
[6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate has a molecular weight of 688.20 g/mol, XLogP of 2.99, 12 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]-5-oxo-7H-imidazo[1,5-c]imidazol-3-yl]methyl 3-[butanoyl(methyl)amino]propanoate is sourced from PubChem (CID 66853358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).