tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

C65H74N4O9S2 — CID 173062718

About tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate

tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (PubChem CID 173062718) has the molecular formula C65H74N4O9S2 and a molecular weight of 1119.46 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 173062718
• Molecular Formula: C65H74N4O9S2
• Molecular Weight: 1119.46 g/mol
• Exact Mass: 1118.49
• IUPAC Name: tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
• SMILES: COC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C65H74N4O9S2/c1-46(2)59(62(76)66-44-58(73)77-6)69-61(75)55(45-80-65(50-33-19-10-20-34-50,51-35-21-11-22-36-51)52-37-23-12-24-38-52)68-60(74)54(40-41-57(72)78-63(3,4)5)67-56(71)43-53(70)39-25-26-42-79-64(47-27-13-7-14-28-47,48-29-15-8-16-30-48)49-31-17-9-18-32-49/h7-25,27-39,46,53-55,59,70H,26,40-45H2,1-6H3,(H,66,76)(H,67,71)(H,68,74)(H,69,75)/t53-,54-,55-,59-/m1/s1
• InChIKey: HMNYOGGJZQQLPD-LFCBJWFZSA-N
• XLogP: 9.66
• TPSA: 189.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.46
LogP ≤ 5	9.66
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 tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate (CID 173062718) is tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is COC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.

What is the InChIKey of tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is HMNYOGGJZQQLPD-LFCBJWFZSA-N. The full InChI is InChI=1S/C65H74N4O9S2/c1-46(2)59(62(76)66-44-58(73)77-6)69-61(75)55(45-80-65(50-33-19-10-20-34-50,51-35-21-11-22-36-51)52-37-23-12-24-38-52)68-60(74)54(40-41-57(72)78-63(3,4)5)67-56(71)43-53(70)39-25-26-42-79-64(47-27-13-7-14-28-47,48-29-15-8-16-30-48)49-31-17-9-18-32-49/h7-25,27-39,46,53-55,59,70H,26,40-45H2,1-6H3,(H,66,76)(H,67,71)(H,68,74)(H,69,75)/t53-,54-,55-,59-/m1/s1.

What are the key properties of tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate?

tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1119.46 g/mol, XLogP of 9.66, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 173062718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).