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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C59H73N9O17S4 — CID 159149294

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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 159149294) has the molecular formula C59H73N9O17S4 and a molecular weight of 1308.55 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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159149294
• Molecular Formula: C59H73N9O17S4
• Molecular Weight: 1308.55 g/mol
• Exact Mass: 1307.40
• 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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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.CC(=O)C[C@@H](NC(C)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
• InChI: InChI=1S/C30H38N4O9S2.C29H35N5O8S2/c1-16(10-24(39)21(11-17(2)35)31-18(3)36)4-5-20(38)13-26(41)34-30(8-9-30)25(40)12-19(37)6-7-27-32-22(14-44-27)28-33-23(15-45-28)29(42)43;1-14(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/h14,16,21,23H,4-13,15H2,1-3H3,(H,31,36)(H,34,41)(H,42,43);12,14,18,20H,4-11,13H2,1-3H3,(H,30,39)(H,31,36)(H,34,40)(H,41,42)/t16-,21+,23-;14-,18+,20?/m00/s1
• InChIKey: KJBOULKXIAPNEU-QZJNTRFXSA-N
• XLogP: 3.50
• TPSA: 407.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 159149294) 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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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.CC(=O)C[C@@H](NC(C)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.

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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is KJBOULKXIAPNEU-QZJNTRFXSA-N. The full InChI is InChI=1S/C30H38N4O9S2.C29H35N5O8S2/c1-16(10-24(39)21(11-17(2)35)31-18(3)36)4-5-20(38)13-26(41)34-30(8-9-30)25(40)12-19(37)6-7-27-32-22(14-44-27)28-33-23(15-45-28)29(42)43;1-14(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/h14,16,21,23H,4-13,15H2,1-3H3,(H,31,36)(H,34,41)(H,42,43);12,14,18,20H,4-11,13H2,1-3H3,(H,30,39)(H,31,36)(H,34,40)(H,41,42)/t16-,21+,23-;14-,18+,20?/m00/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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 1308.55 g/mol, XLogP of 3.50, 36 rotatable bonds, 7 hydrogen bond donors, and 23 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;(4R)-2-[2-[5-[1-[[(6S,9R)-9-acetamido-6-methyl-3,8,11-trioxododecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159149294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).