methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

C65H68N4O7S2 — CID 91417271

About methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 91417271) has the molecular formula C65H68N4O7S2 and a molecular weight of 1081.41 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
• PubChem CID: 91417271
• Molecular Formula: C65H68N4O7S2
• Molecular Weight: 1081.41 g/mol
• Exact Mass: 1080.45
• IUPAC Name: methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C65H68N4O7S2/c1-47(2)60(63(75)66-45-59(72)76-3)69-62(74)57(46-78-65(52-35-19-8-20-36-52,53-37-21-9-22-38-53)54-39-23-10-24-40-54)68-61(73)56(43-48-27-11-4-12-28-48)67-58(71)44-55(70)41-25-26-42-77-64(49-29-13-5-14-30-49,50-31-15-6-16-32-50)51-33-17-7-18-34-51/h4-25,27-41,47,55-57,60,70H,26,42-46H2,1-3H3,(H,66,75)(H,67,71)(H,68,73)(H,69,74)/t55-,56-,57-,60-/m1/s1
• InChIKey: VXWRREYXCFWLBZ-WUHNJBNISA-N
• XLogP: 9.78
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.41
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 91417271) is methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.

What is the InChIKey of methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

The InChIKey is VXWRREYXCFWLBZ-WUHNJBNISA-N. The full InChI is InChI=1S/C65H68N4O7S2/c1-47(2)60(63(75)66-45-59(72)76-3)69-62(74)57(46-78-65(52-35-19-8-20-36-52,53-37-21-9-22-38-53)54-39-23-10-24-40-54)68-61(73)56(43-48-27-11-4-12-28-48)67-58(71)44-55(70)41-25-26-42-77-64(49-29-13-5-14-30-49,50-31-15-6-16-32-50)51-33-17-7-18-34-51/h4-25,27-41,47,55-57,60,70H,26,42-46H2,1-3H3,(H,66,75)(H,67,71)(H,68,73)(H,69,74)/t55-,56-,57-,60-/m1/s1.

What are the key properties of methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?

methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 1081.41 g/mol, XLogP of 9.78, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 91417271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).