methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

C62H65N5O7S3 — CID 173039713

About methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 173039713) has the molecular formula C62H65N5O7S3 and a molecular weight of 1088.43 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
• PubChem CID: 173039713
• Molecular Formula: C62H65N5O7S3
• Molecular Weight: 1088.43 g/mol
• Exact Mass: 1087.40
• IUPAC Name: methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cscn1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C62H65N5O7S3/c1-44(2)57(60(73)63-40-56(70)74-3)67-59(72)54(42-77-62(48-30-16-7-17-31-48,49-32-18-8-19-33-49)50-34-20-9-21-35-50)66-58(71)53(38-51-41-75-43-64-51)65-55(69)39-52(68)36-22-23-37-76-61(45-24-10-4-11-25-45,46-26-12-5-13-27-46)47-28-14-6-15-29-47/h4-22,24-36,41,43-44,52-54,57,68H,23,37-40,42H2,1-3H3,(H,63,73)(H,65,69)(H,66,71)(H,67,72)
• InChIKey: AOIKKJVXIMXEJI-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 175.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.43
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 173039713) is methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate is COC(=O)CNC(=O)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cscn1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.

What is the InChIKey of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

The InChIKey is AOIKKJVXIMXEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65N5O7S3/c1-44(2)57(60(73)63-40-56(70)74-3)67-59(72)54(42-77-62(48-30-16-7-17-31-48,49-32-18-8-19-33-49)50-34-20-9-21-35-50)66-58(71)53(38-51-41-75-43-64-51)65-55(69)39-52(68)36-22-23-37-76-61(45-24-10-4-11-25-45,46-26-12-5-13-27-46)47-28-14-6-15-29-47/h4-22,24-36,41,43-44,52-54,57,68H,23,37-40,42H2,1-3H3,(H,63,73)(H,65,69)(H,66,71)(H,67,72).

What are the key properties of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 1088.43 g/mol, XLogP of 9.23, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 173039713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).