methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate

C57H58N4O7S2 — CID 86653405

IUPACmethyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C57H58N4O7S2/c1-68-52(65)40-59-54(67)55(35-36-55)61-53(66)49(41-70-57(45-28-14-5-15-29-45,46-30-16-6-17-31-46)47-32-18-7-19-33-47)60-51(64)39-58-50(63)38-48(62)34-20-21-37-69-56(42-22-8-2-9-23-42,43-24-10-3-11-25-43)44-26-12-4-13-27-44/h2-20,22-34,48-49,62H,21,35-41H2,1H3,(H,58,63)(H,59,67)(H,60,64)(H,61,66)/b34-20+/t48-,49-/m1/s1
InChIKeyNEZIHLQCSIKKDF-SSFSJFLHSA-N
MW975.25 g/mol
LogP7.67
Rot. Bonds24

About methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate

methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate (PubChem CID 86653405) has the molecular formula C57H58N4O7S2 and a molecular weight of 975.25 g/mol. Its IUPAC name is methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate
PubChem CID86653405
Molecular FormulaC57H58N4O7S2
Molecular Weight975.25 g/mol
Exact Mass974.37
IUPAC Namemethyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C57H58N4O7S2/c1-68-52(65)40-59-54(67)55(35-36-55)61-53(66)49(41-70-57(45-28-14-5-15-29-45,46-30-16-6-17-31-46)47-32-18-7-19-33-47)60-51(64)39-58-50(63)38-48(62)34-20-21-37-69-56(42-22-8-2-9-23-42,43-24-10-3-11-25-43)44-26-12-4-13-27-44/h2-20,22-34,48-49,62H,21,35-41H2,1H3,(H,58,63)(H,59,67)(H,60,64)(H,61,66)/b34-20+/t48-,49-/m1/s1
InChIKeyNEZIHLQCSIKKDF-SSFSJFLHSA-N
XLogP7.67
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.25
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate (CID 86653405) is methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate is COC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate?
The InChIKey is NEZIHLQCSIKKDF-SSFSJFLHSA-N. The full InChI is InChI=1S/C57H58N4O7S2/c1-68-52(65)40-59-54(67)55(35-36-55)61-53(66)49(41-70-57(45-28-14-5-15-29-45,46-30-16-6-17-31-46)47-32-18-7-19-33-47)60-51(64)39-58-50(63)38-48(62)34-20-21-37-69-56(42-22-8-2-9-23-42,43-24-10-3-11-25-43)44-26-12-4-13-27-44/h2-20,22-34,48-49,62H,21,35-41H2,1H3,(H,58,63)(H,59,67)(H,60,64)(H,61,66)/b34-20+/t48-,49-/m1/s1.
What are the key properties of methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate?
methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate has a molecular weight of 975.25 g/mol, XLogP of 7.67, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate is sourced from PubChem (CID 86653405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).