(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C23H40N4O4S2 — CID 59992798

IUPAC(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(N)C1CCCCC1)SCCS2)C(O)C(=O)NCC
InChIInChI=1S/C23H40N4O4S2/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/h15-19,28H,3-14,24H2,1-2H3,(H,25,30)(H,26,29)/t16?,17-,18?,19?/m0/s1
InChIKeyKZLCOPNXJPZRFV-JRVPFXOQSA-N
MW500.73 g/mol
LogP1.45
Rot. Bonds9

About (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 59992798) has the molecular formula C23H40N4O4S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID59992798
Molecular FormulaC23H40N4O4S2
Molecular Weight500.73 g/mol
Exact Mass500.25
IUPAC Name(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(N)C1CCCCC1)SCCS2)C(O)C(=O)NCC
InChIInChI=1S/C23H40N4O4S2/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/h15-19,28H,3-14,24H2,1-2H3,(H,25,30)(H,26,29)/t16?,17-,18?,19?/m0/s1
InChIKeyKZLCOPNXJPZRFV-JRVPFXOQSA-N
XLogP1.45
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.73
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 59992798) is (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(N)C1CCCCC1)SCCS2)C(O)C(=O)NCC.
What is the InChIKey of (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is KZLCOPNXJPZRFV-JRVPFXOQSA-N. The full InChI is InChI=1S/C23H40N4O4S2/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/h15-19,28H,3-14,24H2,1-2H3,(H,25,30)(H,26,29)/t16?,17-,18?,19?/m0/s1.
What are the key properties of (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 500.73 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 59992798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).