3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide

C23H42N4O4S2 — CID 23520960

About 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide

3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide (PubChem CID 23520960) has the molecular formula C23H42N4O4S2 and a molecular weight of 502.75 g/mol. Its IUPAC name is 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide.

Molecular Properties

• Compound Name: 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide
• PubChem CID: 23520960
• Molecular Formula: C23H42N4O4S2
• Molecular Weight: 502.75 g/mol
• Exact Mass: 502.26
• IUPAC Name: 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide
• SMILES: CCCC(NC(O)C1CC2(CN1C(=O)C(N)C1CCCCC1)SCCS2)C(O)C(=O)NCC
• InChI: InChI=1S/C23H42N4O4S2/c1-3-8-16(19(28)21(30)25-4-2)26-20(29)17-13-23(32-11-12-33-23)14-27(17)22(31)18(24)15-9-6-5-7-10-15/h15-20,26,28-29H,3-14,24H2,1-2H3,(H,25,30)
• InChIKey: RWHSSNHRNYWGER-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 127.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide?

The IUPAC name of 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide (CID 23520960) is 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide.

What is the SMILES notation for 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide?

The canonical SMILES for 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide is CCCC(NC(O)C1CC2(CN1C(=O)C(N)C1CCCCC1)SCCS2)C(O)C(=O)NCC.

What is the InChIKey of 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide?

The InChIKey is RWHSSNHRNYWGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O4S2/c1-3-8-16(19(28)21(30)25-4-2)26-20(29)17-13-23(32-11-12-33-23)14-27(17)22(31)18(24)15-9-6-5-7-10-15/h15-20,26,28-29H,3-14,24H2,1-2H3,(H,25,30).

What are the key properties of 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide?

3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide has a molecular weight of 502.75 g/mol, XLogP of 1.24, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide is sourced from PubChem (CID 23520960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).