2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid

C34H58N4O7S — CID 162093485

About 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162093485) has the molecular formula C34H58N4O7S and a molecular weight of 666.93 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162093485
• Molecular Formula: C34H58N4O7S
• Molecular Weight: 666.93 g/mol
• Exact Mass: 666.40
• IUPAC Name: 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCON(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NCCC)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C34H58N4O7S/c1-8-11-12-15-19-44-38(32(40)25(24(6)10-3)20-29(39)27-16-13-14-18-37(27)7)28(23(4)5)21-30(45-34(43)35-17-9-2)31-36-26(22-46-31)33(41)42/h22-25,27-28,30H,8-21H2,1-7H3,(H,35,43)(H,41,42)/t24-,25-,27+,28+,30+/m0/s1
• InChIKey: ZDXUJWHXJHNJTF-PJZDZJQNSA-N
• XLogP: 6.88
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid (CID 162093485) is 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid is CCCCCCON(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(=O)NCCC)c1nc(C(=O)O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZDXUJWHXJHNJTF-PJZDZJQNSA-N. The full InChI is InChI=1S/C34H58N4O7S/c1-8-11-12-15-19-44-38(32(40)25(24(6)10-3)20-29(39)27-16-13-14-18-37(27)7)28(23(4)5)21-30(45-34(43)35-17-9-2)31-36-26(22-46-31)33(41)42/h22-25,27-28,30H,8-21H2,1-7H3,(H,35,43)(H,41,42)/t24-,25-,27+,28+,30+/m0/s1.

What are the key properties of 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 666.93 g/mol, XLogP of 6.88, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162093485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).