tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

C64H70N4O9S2 — CID 87240519

About tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 87240519) has the molecular formula C64H70N4O9S2 and a molecular weight of 1103.42 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 87240519
• Molecular Formula: C64H70N4O9S2
• Molecular Weight: 1103.42 g/mol
• Exact Mass: 1102.46
• IUPAC Name: tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)N(C)C(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C64H70N4O9S2/c1-61(2,3)77-56(71)40-39-53(65-55(70)44-52(69)38-24-25-43-78-63(46-26-12-6-13-27-46,47-28-14-7-15-29-47)48-30-16-8-17-31-48)57(72)66-54(58(73)67-62(41-42-62)59(74)68(4)60(75)76-5)45-79-64(49-32-18-9-19-33-49,50-34-20-10-21-35-50)51-36-22-11-23-37-51/h6-24,26-38,52-54,69H,25,39-45H2,1-5H3,(H,65,70)(H,66,72)(H,67,73)/b38-24+/t52-,53-,54-/m1/s1
• InChIKey: MEMHXRPAXZZKIK-KWCDXLKBSA-N
• XLogP: 10.10
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.42
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	4
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 tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 87240519) is tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is COC(=O)N(C)C(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is MEMHXRPAXZZKIK-KWCDXLKBSA-N. The full InChI is InChI=1S/C64H70N4O9S2/c1-61(2,3)77-56(71)40-39-53(65-55(70)44-52(69)38-24-25-43-78-63(46-26-12-6-13-27-46,47-28-14-7-15-29-47)48-30-16-8-17-31-48)57(72)66-54(58(73)67-62(41-42-62)59(74)68(4)60(75)76-5)45-79-64(49-32-18-9-19-33-49,50-34-20-10-21-35-50)51-36-22-11-23-37-51/h6-24,26-38,52-54,69H,25,39-45H2,1-5H3,(H,65,70)(H,66,72)(H,67,73)/b38-24+/t52-,53-,54-/m1/s1.

What are the key properties of tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1103.42 g/mol, XLogP of 10.10, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 87240519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).