(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C21H34N4O5S2 — CID 59115391

About (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 59115391) has the molecular formula C21H34N4O5S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 59115391
• Molecular Formula: C21H34N4O5S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.20
• IUPAC Name: (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(C)=O
• InChI: InChI=1S/C21H34N4O5S2/c1-5-7-15(18(28)20(30)22-11-17(27)23-13(2)14(3)26)24-19(29)16-10-21(12-25(16)4)31-8-6-9-32-21/h13,15-16H,5-12H2,1-4H3,(H,22,30)(H,23,27)(H,24,29)/t13-,15?,16-/m0/s1
• InChIKey: RMJYZHJZFHLIKR-VFDRBLODSA-N
• XLogP: 0.32
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 59115391) is (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(C)=O.

What is the InChIKey of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is RMJYZHJZFHLIKR-VFDRBLODSA-N. The full InChI is InChI=1S/C21H34N4O5S2/c1-5-7-15(18(28)20(30)22-11-17(27)23-13(2)14(3)26)24-19(29)16-10-21(12-25(16)4)31-8-6-9-32-21/h13,15-16H,5-12H2,1-4H3,(H,22,30)(H,23,27)(H,24,29)/t13-,15?,16-/m0/s1.

What are the key properties of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 59115391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).