(2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid

C20H32N4O6S2 — CID 59115548

About (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 59115548) has the molecular formula C20H32N4O6S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 59115548
• Molecular Formula: C20H32N4O6S2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.18
• IUPAC Name: (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CCCC(NC(=O)C1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C20H32N4O6S2/c1-4-6-13(16(26)18(28)21-10-15(25)22-12(2)19(29)30)23-17(27)14-9-20(11-24(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)(H,29,30)/t12-,13?,14?/m0/s1
• InChIKey: JLPAHKMLRNQGTF-HSBZDZAISA-N
• XLogP: -0.18
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	4
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 (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid (CID 59115548) is (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid is CCCC(NC(=O)C1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is JLPAHKMLRNQGTF-HSBZDZAISA-N. The full InChI is InChI=1S/C20H32N4O6S2/c1-4-6-13(16(26)18(28)21-10-15(25)22-12(2)19(29)30)23-17(27)14-9-20(11-24(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)(H,29,30)/t12-,13?,14?/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 488.63 g/mol, XLogP of -0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[(2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 59115548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).