methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate

C72H85N3O8S2Si — CID 132534935

About methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate (PubChem CID 132534935) has the molecular formula C72H85N3O8S2Si and a molecular weight of 1212.70 g/mol. Its IUPAC name is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate
• PubChem CID: 132534935
• Molecular Formula: C72H85N3O8S2Si
• Molecular Weight: 1212.70 g/mol
• Exact Mass: 1211.55
• IUPAC Name: methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](NC(=O)CC(/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccc(OC)cc1)C(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C72H85N3O8S2Si/c1-52(2)65(74-64(76)49-62(82-50-54-44-46-61(80-7)47-45-54)43-29-30-48-84-71(55-31-17-11-18-32-55,56-33-19-12-20-34-56)57-35-21-13-22-36-57)68(78)73-63(67(77)75-66(69(79)81-8)53(3)83-86(9,10)70(4,5)6)51-85-72(58-37-23-14-24-38-58,59-39-25-15-26-40-59)60-41-27-16-28-42-60/h11-29,31-47,52-53,62-63,65-66H,30,48-51H2,1-10H3,(H,73,78)(H,74,76)(H,75,77)/b43-29+/t53-,62?,63-,65-,66+/m1/s1
• InChIKey: KPZNDLNVHMVEFB-GGPYODFGSA-N
• XLogP: 14.06
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.70
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate?

The IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate (CID 132534935) is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate.

What is the SMILES notation for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate?

The canonical SMILES for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](NC(=O)CC(/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccc(OC)cc1)C(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate?

The InChIKey is KPZNDLNVHMVEFB-GGPYODFGSA-N. The full InChI is InChI=1S/C72H85N3O8S2Si/c1-52(2)65(74-64(76)49-62(82-50-54-44-46-61(80-7)47-45-54)43-29-30-48-84-71(55-31-17-11-18-32-55,56-33-19-12-20-34-56)57-35-21-13-22-36-57)68(78)73-63(67(77)75-66(69(79)81-8)53(3)83-86(9,10)70(4,5)6)51-85-72(58-37-23-14-24-38-58,59-39-25-15-26-40-59)60-41-27-16-28-42-60/h11-29,31-47,52-53,62-63,65-66H,30,48-51H2,1-10H3,(H,73,78)(H,74,76)(H,75,77)/b43-29+/t53-,62?,63-,65-,66+/m1/s1.

What are the key properties of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate?

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate has a molecular weight of 1212.70 g/mol, XLogP of 14.06, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate is sourced from PubChem (CID 132534935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).