Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate
C27H41N5O8SSi — CID 170970061
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)nc2)n1
InChIInChI=1S/C27H41N5O8SSi/c1-26(2,3)40-25(37)32-20-11-10-16(12-28-20)23-31-19(15-41-23)22(35)30-18(14-39-42(8,9)27(4,5)6)21(34)29-17(13-33)24(36)38-7/h10-12,15,17-18,33H,13-14H2,1-9H3,(H,29,34)(H,30,35)(H,28,32,37)/t17-,18-/m0/s1
InChIKeyWFQXFYJCBQNPLT-ROUUACIJSA-N
MW623.81 g/mol
LogP3.32
Rot. Bonds11
About Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate
Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 170970061) has the molecular formula C27H41N5O8SSi and a molecular weight of 623.81 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate.
Molecular Properties
| Compound Name | Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate |
|---|---|
| PubChem CID | 170970061 |
| Molecular Formula | C27H41N5O8SSi |
| Molecular Weight | 623.81 g/mol |
| Exact Mass | 623.24 |
| IUPAC Name | methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate |
| SMILES | COC(=O)[C@H](CO)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)nc2)n1 |
| InChI | InChI=1S/C27H41N5O8SSi/c1-26(2,3)40-25(37)32-20-11-10-16(12-28-20)23-31-19(15-41-23)22(35)30-18(14-39-42(8,9)27(4,5)6)21(34)29-17(13-33)24(36)38-7/h10-12,15,17-18,33H,13-14H2,1-9H3,(H,29,34)(H,30,35)(H,28,32,37)/t17-,18-/m0/s1 |
| InChIKey | WFQXFYJCBQNPLT-ROUUACIJSA-N |
| XLogP | 3.32 |
| TPSA | 178.07 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 623.81 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate (CID 170970061) is methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1csc(-c2ccc(NC(=O)OC(C)(C)C)nc2)n1.
What is the InChIKey of Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is WFQXFYJCBQNPLT-ROUUACIJSA-N. The full InChI is InChI=1S/C27H41N5O8SSi/c1-26(2,3)40-25(37)32-20-11-10-16(12-28-20)23-31-19(15-41-23)22(35)30-18(14-39-42(8,9)27(4,5)6)21(34)29-17(13-33)24(36)38-7/h10-12,15,17-18,33H,13-14H2,1-9H3,(H,29,34)(H,30,35)(H,28,32,37)/t17-,18-/m0/s1.
What are the key properties of Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate?
Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 623.81 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2S)-2-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 170970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 170970061 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.