methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate

C64H72N6O9S — CID 66553993

About methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate

methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (PubChem CID 66553993) has the molecular formula C64H72N6O9S and a molecular weight of 1101.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
• PubChem CID: 66553993
• Molecular Formula: C64H72N6O9S
• Molecular Weight: 1101.38 g/mol
• Exact Mass: 1100.51
• IUPAC Name: methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C64H72N6O9S/c1-44(2)40-51(57(73)65-42-56(72)78-6)66-59(75)54-38-25-39-70(54)60(76)53(43-80-64(48-32-19-10-20-33-48,49-34-21-11-22-35-49)50-36-23-12-24-37-50)67-58(74)52(68-61(77)79-62(3,4)5)41-55(71)69-63(45-26-13-7-14-27-45,46-28-15-8-16-29-46)47-30-17-9-18-31-47/h7-24,26-37,44,51-54H,25,38-43H2,1-6H3,(H,65,73)(H,66,75)(H,67,74)(H,68,77)(H,69,71)/t51-,52-,53-,54-/m0/s1
• InChIKey: JGWBDARLFREIFL-GQYFIECQSA-N
• XLogP: 8.40
• TPSA: 201.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.38
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate (CID 66553993) is methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?

The InChIKey is JGWBDARLFREIFL-GQYFIECQSA-N. The full InChI is InChI=1S/C64H72N6O9S/c1-44(2)40-51(57(73)65-42-56(72)78-6)66-59(75)54-38-25-39-70(54)60(76)53(43-80-64(48-32-19-10-20-33-48,49-34-21-11-22-35-49)50-36-23-12-24-37-50)67-58(74)52(68-61(77)79-62(3,4)5)41-55(71)69-63(45-26-13-7-14-27-45,46-28-15-8-16-29-46)47-30-17-9-18-31-47/h7-24,26-37,44,51-54H,25,38-43H2,1-6H3,(H,65,73)(H,66,75)(H,67,74)(H,68,77)(H,69,71)/t51-,52-,53-,54-/m0/s1.

What are the key properties of methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate?

methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate has a molecular weight of 1101.38 g/mol, XLogP of 8.40, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 66553993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).