2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C43H61N5O10S2 — CID 147159903

About 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 147159903) has the molecular formula C43H61N5O10S2 and a molecular weight of 872.12 g/mol. Its IUPAC name is 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 147159903
• Molecular Formula: C43H61N5O10S2
• Molecular Weight: 872.12 g/mol
• Exact Mass: 871.39
• IUPAC Name: 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)CC(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
• InChI: InChI=1S/C43H61N5O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-38(55)45-32(25-37(44)54)35(52)22-31(51)21-28(2)15-16-30(50)24-39(56)48-43(19-20-43)36(53)23-29(49)17-18-40-46-33(26-59-40)41-47-34(27-60-41)42(57)58/h26-28,32H,3-25H2,1-2H3,(H2,44,54)(H,45,55)(H,48,56)(H,57,58)/t28-,32+/m0/s1
• InChIKey: BVQAPSLJPUOWDA-GMCHKSTQSA-N
• XLogP: 6.43
• TPSA: 249.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 147159903) is 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)CC(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.

What is the InChIKey of 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is BVQAPSLJPUOWDA-GMCHKSTQSA-N. The full InChI is InChI=1S/C43H61N5O10S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-38(55)45-32(25-37(44)54)35(52)22-31(51)21-28(2)15-16-30(50)24-39(56)48-43(19-20-43)36(53)23-29(49)17-18-40-46-33(26-59-40)41-47-34(27-60-41)42(57)58/h26-28,32H,3-25H2,1-2H3,(H2,44,54)(H,45,55)(H,48,56)(H,57,58)/t28-,32+/m0/s1.

What are the key properties of 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 872.12 g/mol, XLogP of 6.43, 34 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 147159903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).