2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C29H35N5O8S2 — CID 159149295

About 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 159149295) has the molecular formula C29H35N5O8S2 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159149295
• Molecular Formula: C29H35N5O8S2
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.19
• IUPAC Name: 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)C[C@@H](NC(C)=O)C(=O)C[C@@H](C)CCC(=O)C1=C(CC(=O)NCc2nc(C3=NC(C(=O)O)CS3)cs2)C2(CC2)NC1=O
• InChI: InChI=1S/C29H35N5O8S2/c1-14(8-22(38)18(9-15(2)35)31-16(3)36)4-5-21(37)25-17(29(6-7-29)34-26(25)40)10-23(39)30-11-24-32-19(12-43-24)27-33-20(13-44-27)28(41)42/h12,14,18,20H,4-11,13H2,1-3H3,(H,30,39)(H,31,36)(H,34,40)(H,41,42)/t14-,18+,20?/m0/s1
• InChIKey: DYXBGYXXADTNKK-FCCRLDTDSA-N
• XLogP: 1.48
• TPSA: 201.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 159149295) is 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(=O)C[C@@H](NC(C)=O)C(=O)C[C@@H](C)CCC(=O)C1=C(CC(=O)NCc2nc(C3=NC(C(=O)O)CS3)cs2)C2(CC2)NC1=O.

What is the InChIKey of 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is DYXBGYXXADTNKK-FCCRLDTDSA-N. The full InChI is InChI=1S/C29H35N5O8S2/c1-14(8-22(38)18(9-15(2)35)31-16(3)36)4-5-21(37)25-17(29(6-7-29)34-26(25)40)10-23(39)30-11-24-32-19(12-43-24)27-33-20(13-44-27)28(41)42/h12,14,18,20H,4-11,13H2,1-3H3,(H,30,39)(H,31,36)(H,34,40)(H,41,42)/t14-,18+,20?/m0/s1.

What are the key properties of 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 645.76 g/mol, XLogP of 1.48, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[2-[6-[(4S,7R)-7-acetamido-4-methyl-6,9-dioxodecanoyl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159149295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).