5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

C32H45NO5S — CID 10506987

IUPAC5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESO=C(O)CCC(CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C32H45NO5S/c34-31(35)18-16-29(24-39(37,38)30-17-15-27-13-7-8-14-28(27)23-30)32(36)33(21-19-25-9-3-1-4-10-25)22-20-26-11-5-2-6-12-26/h7-8,13-15,17,23,25-26,29H,1-6,9-12,16,18-22,24H2,(H,34,35)
InChIKeyQIVHACMNBOBEQU-UHFFFAOYSA-N
MW555.78 g/mol
LogP6.86
Rot. Bonds13

About 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (PubChem CID 10506987) has the molecular formula C32H45NO5S and a molecular weight of 555.78 g/mol. Its IUPAC name is 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
PubChem CID10506987
Molecular FormulaC32H45NO5S
Molecular Weight555.78 g/mol
Exact Mass555.30
IUPAC Name5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESO=C(O)CCC(CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C32H45NO5S/c34-31(35)18-16-29(24-39(37,38)30-17-15-27-13-7-8-14-28(27)23-30)32(36)33(21-19-25-9-3-1-4-10-25)22-20-26-11-5-2-6-12-26/h7-8,13-15,17,23,25-26,29H,1-6,9-12,16,18-22,24H2,(H,34,35)
InChIKeyQIVHACMNBOBEQU-UHFFFAOYSA-N
XLogP6.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The IUPAC name of 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (CID 10506987) is 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is O=C(O)CCC(CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N(CCC1CCCCC1)CCC1CCCCC1.
What is the InChIKey of 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The InChIKey is QIVHACMNBOBEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO5S/c34-31(35)18-16-29(24-39(37,38)30-17-15-27-13-7-8-14-28(27)23-30)32(36)33(21-19-25-9-3-1-4-10-25)22-20-26-11-5-2-6-12-26/h7-8,13-15,17,23,25-26,29H,1-6,9-12,16,18-22,24H2,(H,34,35).
What are the key properties of 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid has a molecular weight of 555.78 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-cyclohexylethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 10506987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).