2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid

C25H42N4O5S — CID 121317817

About 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121317817) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 121317817
• Molecular Formula: C25H42N4O5S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCN(C(=O)C(NC(=O)C1CCCCN1C)C(C)C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C25H42N4O5S/c1-7-11-29(19(15(2)3)13-20(30)23-26-17(14-35-23)25(33)34)24(32)21(16(4)5)27-22(31)18-10-8-9-12-28(18)6/h14-16,18-21,30H,7-13H2,1-6H3,(H,27,31)(H,33,34)/t18?,19-,20-,21?/m1/s1
• InChIKey: SXYHMQFEVRLDJL-JWFWCLOMSA-N
• XLogP: 3.15
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 121317817) is 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid is CCCN(C(=O)C(NC(=O)C1CCCCN1C)C(C)C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is SXYHMQFEVRLDJL-JWFWCLOMSA-N. The full InChI is InChI=1S/C25H42N4O5S/c1-7-11-29(19(15(2)3)13-20(30)23-26-17(14-35-23)25(33)34)24(32)21(16(4)5)27-22(31)18-10-8-9-12-28(18)6/h14-16,18-21,30H,7-13H2,1-6H3,(H,27,31)(H,33,34)/t18?,19-,20-,21?/m1/s1.

What are the key properties of 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 510.70 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121317817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).