3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H41N3O4S — CID 67184291

IUPAC3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C27H41N3O4S/c1-35(33,34)19-26(31)29(18-20-7-3-2-4-8-20)13-6-14-30-24-11-12-25(30)17-23(16-24)21-9-5-10-22(15-21)27(28)32/h5,9-10,15,20,23-25H,2-4,6-8,11-14,16-19H2,1H3,(H2,28,32)/t23?,24-,25+
InChIKeyCZMPTONAXOBPOC-QILAJZQNSA-N
MW503.71 g/mol
LogP3.34
Rot. Bonds10

About 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184291) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67184291
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C27H41N3O4S/c1-35(33,34)19-26(31)29(18-20-7-3-2-4-8-20)13-6-14-30-24-11-12-25(30)17-23(16-24)21-9-5-10-22(15-21)27(28)32/h5,9-10,15,20,23-25H,2-4,6-8,11-14,16-19H2,1H3,(H2,28,32)/t23?,24-,25+
InChIKeyCZMPTONAXOBPOC-QILAJZQNSA-N
XLogP3.34
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184291) is 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CS(=O)(=O)CC(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.
What is the InChIKey of 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is CZMPTONAXOBPOC-QILAJZQNSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-35(33,34)19-26(31)29(18-20-7-3-2-4-8-20)13-6-14-30-24-11-12-25(30)17-23(16-24)21-9-5-10-22(15-21)27(28)32/h5,9-10,15,20,23-25H,2-4,6-8,11-14,16-19H2,1H3,(H2,28,32)/t23?,24-,25+.
What are the key properties of 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 503.71 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).