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

C28H45N5O5S2 — CID 46881803

IUPAC(8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)SCCS2
InChIInChI=1S/C28H45N5O5S2/c1-8-11-29-23(36)20(34)18(14-17-9-10-17)30-22(35)19-15-28(39-12-13-40-28)16-33(19)24(37)21(26(2,3)4)31-25(38)32-27(5,6)7/h8,17-19,21H,1,9-16H2,2-7H3,(H,29,36)(H,30,35)(H2,31,32,38)/t18?,19-,21+/m0/s1
InChIKeyPNRFRDRAUFEHMC-IZOREMLJSA-N
MW595.83 g/mol
LogP2.43
Rot. Bonds10

About (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 46881803) has the molecular formula C28H45N5O5S2 and a molecular weight of 595.83 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID46881803
Molecular FormulaC28H45N5O5S2
Molecular Weight595.83 g/mol
Exact Mass595.29
IUPAC Name(8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)SCCS2
InChIInChI=1S/C28H45N5O5S2/c1-8-11-29-23(36)20(34)18(14-17-9-10-17)30-22(35)19-15-28(39-12-13-40-28)16-33(19)24(37)21(26(2,3)4)31-25(38)32-27(5,6)7/h8,17-19,21H,1,9-16H2,2-7H3,(H,29,36)(H,30,35)(H2,31,32,38)/t18?,19-,21+/m0/s1
InChIKeyPNRFRDRAUFEHMC-IZOREMLJSA-N
XLogP2.43
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 46881803) is (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is PNRFRDRAUFEHMC-IZOREMLJSA-N. The full InChI is InChI=1S/C28H45N5O5S2/c1-8-11-29-23(36)20(34)18(14-17-9-10-17)30-22(35)19-15-28(39-12-13-40-28)16-33(19)24(37)21(26(2,3)4)31-25(38)32-27(5,6)7/h8,17-19,21H,1,9-16H2,2-7H3,(H,29,36)(H,30,35)(H2,31,32,38)/t18?,19-,21+/m0/s1.
What are the key properties of (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 595.83 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 46881803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).