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

C25H41N5O5S2 — CID 46881766

IUPAC(8S)-N-(4-amino-1-cyclopropyl-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(CC1CC1)C(=O)C(N)=O)SCCS2)C(C)(C)C
InChIInChI=1S/C25H41N5O5S2/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-13-25(36-9-10-37-25)12-16(30)20(33)27-15(11-14-7-8-14)17(31)19(26)32/h14-16,18H,7-13H2,1-6H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t15?,16-,18+/m0/s1
InChIKeyVHJGNNOYGPULNS-BSRYDQRCSA-N
MW555.77 g/mol
LogP1.62
Rot. Bonds8

About (8S)-N-(4-amino-1-cyclopropyl-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-cyclopropyl-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 46881766) has the molecular formula C25H41N5O5S2 and a molecular weight of 555.77 g/mol. Its IUPAC name is (8S)-N-(4-amino-1-cyclopropyl-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-cyclopropyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID46881766
Molecular FormulaC25H41N5O5S2
Molecular Weight555.77 g/mol
Exact Mass555.25
IUPAC Name(8S)-N-(4-amino-1-cyclopropyl-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(CC1CC1)C(=O)C(N)=O)SCCS2)C(C)(C)C
InChIInChI=1S/C25H41N5O5S2/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-13-25(36-9-10-37-25)12-16(30)20(33)27-15(11-14-7-8-14)17(31)19(26)32/h14-16,18H,7-13H2,1-6H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t15?,16-,18+/m0/s1
InChIKeyVHJGNNOYGPULNS-BSRYDQRCSA-N
XLogP1.62
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.77
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-(4-amino-1-cyclopropyl-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-cyclopropyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 46881766) is (8S)-N-(4-amino-1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(CC1CC1)C(=O)C(N)=O)SCCS2)C(C)(C)C.
What is the InChIKey of (8S)-N-(4-amino-1-cyclopropyl-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 VHJGNNOYGPULNS-BSRYDQRCSA-N. The full InChI is InChI=1S/C25H41N5O5S2/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-13-25(36-9-10-37-25)12-16(30)20(33)27-15(11-14-7-8-14)17(31)19(26)32/h14-16,18H,7-13H2,1-6H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t15?,16-,18+/m0/s1.
What are the key properties of (8S)-N-(4-amino-1-cyclopropyl-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-cyclopropyl-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 555.77 g/mol, XLogP of 1.62, 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-cyclopropyl-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 46881766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).