2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid

C29H50N4O5S — CID 169450208

About 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 169450208) has the molecular formula C29H50N4O5S and a molecular weight of 566.81 g/mol. Its IUPAC name is 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 169450208
• Molecular Formula: C29H50N4O5S
• Molecular Weight: 566.81 g/mol
• Exact Mass: 566.35
• IUPAC Name: 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)O)cs1
• InChI: InChI=1S/C29H50N4O5S/c1-8-14-33(28(35)25(20(6)10-3)31-26(34)22-13-11-12-15-32(22)7)23(19(4)5)17-24(38-16-9-2)27-30-21(18-39-27)29(36)37/h18-20,22-25H,8-17H2,1-7H3,(H,31,34)(H,36,37)/t20-,22-,23+,24+,25-/m0/s1
• InChIKey: DFWFYJKXDFRZBN-GWVYKECKSA-N
• XLogP: 4.98
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.81
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid (CID 169450208) is 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)O)cs1.

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

The InChIKey is DFWFYJKXDFRZBN-GWVYKECKSA-N. The full InChI is InChI=1S/C29H50N4O5S/c1-8-14-33(28(35)25(20(6)10-3)31-26(34)22-13-11-12-15-32(22)7)23(19(4)5)17-24(38-16-9-2)27-30-21(18-39-27)29(36)37/h18-20,22-25H,8-17H2,1-7H3,(H,31,34)(H,36,37)/t20-,22-,23+,24+,25-/m0/s1.

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

2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 566.81 g/mol, XLogP of 4.98, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169450208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).