(8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C26H43N5O5S2 — CID 46881804

IUPAC(8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)SCCS2)C(C)(C)C
InChIInChI=1S/C26H43N5O5S2/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-14-26(37-10-11-38-26)13-17(31)21(34)28-16(18(32)20(27)33)12-15-8-7-9-15/h15-17,19H,7-14H2,1-6H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t16?,17-,19+/m0/s1
InChIKeyNKBVANHVMDHDNK-WFTITGEASA-N
MW569.79 g/mol
LogP2.01
Rot. Bonds8

About (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 46881804) has the molecular formula C26H43N5O5S2 and a molecular weight of 569.79 g/mol. Its IUPAC name is (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID46881804
Molecular FormulaC26H43N5O5S2
Molecular Weight569.79 g/mol
Exact Mass569.27
IUPAC Name(8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)SCCS2)C(C)(C)C
InChIInChI=1S/C26H43N5O5S2/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-14-26(37-10-11-38-26)13-17(31)21(34)28-16(18(32)20(27)33)12-15-8-7-9-15/h15-17,19H,7-14H2,1-6H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t16?,17-,19+/m0/s1
InChIKeyNKBVANHVMDHDNK-WFTITGEASA-N
XLogP2.01
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-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)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 46881804) is (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)SCCS2)C(C)(C)C.
What is the InChIKey of (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is NKBVANHVMDHDNK-WFTITGEASA-N. The full InChI is InChI=1S/C26H43N5O5S2/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-14-26(37-10-11-38-26)13-17(31)21(34)28-16(18(32)20(27)33)12-15-8-7-9-15/h15-17,19H,7-14H2,1-6H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t16?,17-,19+/m0/s1.
What are the key properties of (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 569.79 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 46881804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).