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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(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
SMILESCCCCCCON(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
InChIInChI=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
InChIKeyZDXUJWHXJHNJTF-PJZDZJQNSA-N
MW666.93 g/mol
LogP6.88
Rot. Bonds21
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).
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Sources
- PubChem CID 162093485 — identifiers, structure, computed properties (public domain)
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