2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

C25H38N4O6S — CID 155201938

About 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155201938) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155201938
• Molecular Formula: C25H38N4O6S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C1CC1)c1nc(C(=O)O)cs1
• InChI: InChI=1S/C25H38N4O6S/c1-14(2)19(12-20(35-15(3)30)23-26-17(13-36-23)25(33)34)29(5)24(32)21(16-9-10-16)27-22(31)18-8-6-7-11-28(18)4/h13-14,16,18-21H,6-12H2,1-5H3,(H,27,31)(H,33,34)/t18?,19-,20-,21?/m1/s1
• InChIKey: AKZQYUJJFIDVLK-JWFWCLOMSA-N
• XLogP: 2.70
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 155201938) is 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C1CC1)c1nc(C(=O)O)cs1.

What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is AKZQYUJJFIDVLK-JWFWCLOMSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-14(2)19(12-20(35-15(3)30)23-26-17(13-36-23)25(33)34)29(5)24(32)21(16-9-10-16)27-22(31)18-8-6-7-11-28(18)4/h13-14,16,18-21H,6-12H2,1-5H3,(H,27,31)(H,33,34)/t18?,19-,20-,21?/m1/s1.

What are the key properties of 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 522.67 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155201938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).