(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

C30H38N4O9S2 — CID 159149296

About (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

(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 159149296) has the molecular formula C30H38N4O9S2 and a molecular weight of 662.79 g/mol. Its IUPAC name is (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: (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: 159149296
• Molecular Formula: C30H38N4O9S2
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.21
• IUPAC Name: (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)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1
• InChI: InChI=1S/C30H38N4O9S2/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/h14,16,21,23H,4-13,15H2,1-3H3,(H,31,36)(H,34,41)(H,42,43)/t16-,21+,23-/m0/s1
• InChIKey: XDJUQVRXCBBKPB-YTJPUZGESA-N
• XLogP: 2.02
• TPSA: 206.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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 (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 159149296) is (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 (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 (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)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.

What is the InChIKey of (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 XDJUQVRXCBBKPB-YTJPUZGESA-N. The full InChI is InChI=1S/C30H38N4O9S2/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/h14,16,21,23H,4-13,15H2,1-3H3,(H,31,36)(H,34,41)(H,42,43)/t16-,21+,23-/m0/s1.

What are the key properties of (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?

(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 662.79 g/mol, XLogP of 2.02, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 159149296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).