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

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).