methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

C64H67N5O7S2 — CID 173039704

IUPACmethyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1ccccn1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C64H67N5O7S2/c1-46(2)59(62(75)66-44-58(72)76-3)69-61(74)56(45-78-64(50-32-16-7-17-33-50,51-34-18-8-19-35-51)52-36-20-9-21-37-52)68-60(73)55(42-53-38-22-24-40-65-53)67-57(71)43-54(70)39-23-25-41-77-63(47-26-10-4-11-27-47,48-28-12-5-13-29-48)49-30-14-6-15-31-49/h4-24,26-40,46,54-56,59,70H,25,41-45H2,1-3H3,(H,66,75)(H,67,71)(H,68,73)(H,69,74)
InChIKeyDPBLLLQOXFMYKL-UHFFFAOYSA-N
MW1082.40 g/mol
LogP9.17
Rot. Bonds27

About methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate

methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 173039704) has the molecular formula C64H67N5O7S2 and a molecular weight of 1082.40 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
PubChem CID173039704
Molecular FormulaC64H67N5O7S2
Molecular Weight1082.40 g/mol
Exact Mass1081.45
IUPAC Namemethyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1ccccn1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C64H67N5O7S2/c1-46(2)59(62(75)66-44-58(72)76-3)69-61(74)56(45-78-64(50-32-16-7-17-33-50,51-34-18-8-19-35-51)52-36-20-9-21-37-52)68-60(73)55(42-53-38-22-24-40-65-53)67-57(71)43-54(70)39-23-25-41-77-63(47-26-10-4-11-27-47,48-28-12-5-13-29-48)49-30-14-6-15-31-49/h4-24,26-40,46,54-56,59,70H,25,41-45H2,1-3H3,(H,66,75)(H,67,71)(H,68,73)(H,69,74)
InChIKeyDPBLLLQOXFMYKL-UHFFFAOYSA-N
XLogP9.17
TPSA175.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.40
LogP ≤ 59.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate with MolForge

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Related Compounds

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
methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 173039713
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
2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 91570460
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
(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide
CID 58257058
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
CID 87239627
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
CID 91060545
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
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-2-[[(2R)-2-[[(E)-3-[(4-methoxyphenyl)methoxy]-7-tritylsulfanylhept-4-enoyl]amino]-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]butanoate
CID 132534935
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 173039704) is methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate is COC(=O)CNC(=O)C(NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1ccccn1)NC(=O)CC(O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is DPBLLLQOXFMYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67N5O7S2/c1-46(2)59(62(75)66-44-58(72)76-3)69-61(74)56(45-78-64(50-32-16-7-17-33-50,51-34-18-8-19-35-51)52-36-20-9-21-37-52)68-60(73)55(42-53-38-22-24-40-65-53)67-57(71)43-54(70)39-23-25-41-77-63(47-26-10-4-11-27-47,48-28-12-5-13-29-48)49-30-14-6-15-31-49/h4-24,26-40,46,54-56,59,70H,25,41-45H2,1-3H3,(H,66,75)(H,67,71)(H,68,73)(H,69,74).
What are the key properties of methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate?
methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 1082.40 g/mol, XLogP of 9.17, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[[2-[(3-hydroxy-7-tritylsulfanylhept-4-enoyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 173039704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).