1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

C66H69Cl2N3O14S2 — CID 163263941

IUPAC1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)OC(C)OC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C66H69Cl2N3O14S2/c1-42(72)69-55(41-86-66(48-19-11-8-12-20-48,49-21-13-9-14-22-49)50-23-15-10-16-24-50)61(75)81-34-30-64(3,4)82-35-31-65(5,6)85-63(77)84-43(2)83-62(76)54(37-44-18-17-25-51(36-44)87(7,78)79)70-59(73)57-53(67)38-47-40-71(32-28-52(47)58(57)68)60(74)46-27-26-45-29-33-80-56(45)39-46/h8-27,29,33,36,38-39,43,54-55H,28,30-32,34-35,37,40-41H2,1-7H3,(H,69,72)(H,70,73)/t43?,54-,55-/m0/s1
InChIKeyCTVKAEWNWYETNP-ZJRTYLOGSA-N
MW1263.32 g/mol
LogP11.85
Rot. Bonds25

About 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 163263941) has the molecular formula C66H69Cl2N3O14S2 and a molecular weight of 1263.32 g/mol. Its IUPAC name is 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
PubChem CID163263941
Molecular FormulaC66H69Cl2N3O14S2
Molecular Weight1263.32 g/mol
Exact Mass1261.36
IUPAC Name1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
SMILESCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)OC(C)OC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C66H69Cl2N3O14S2/c1-42(72)69-55(41-86-66(48-19-11-8-12-20-48,49-21-13-9-14-22-49)50-23-15-10-16-24-50)61(75)81-34-30-64(3,4)82-35-31-65(5,6)85-63(77)84-43(2)83-62(76)54(37-44-18-17-25-51(36-44)87(7,78)79)70-59(73)57-53(67)38-47-40-71(32-28-52(47)58(57)68)60(74)46-27-26-45-29-33-80-56(45)39-46/h8-27,29,33,36,38-39,43,54-55H,28,30-32,34-35,37,40-41H2,1-7H3,(H,69,72)(H,70,73)/t43?,54-,55-/m0/s1
InChIKeyCTVKAEWNWYETNP-ZJRTYLOGSA-N
XLogP11.85
TPSA223.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.32
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate with MolForge

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Related Compounds

1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 167031351
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
benzyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 75038797
4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate
CID 170432068
1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 155423477
1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 3-acetyl-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 170432040
4-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyl]-2-methyl-1,3-thiazolidine-3-carboxylic acid
CID 170431910
3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate
CID 170431881
1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 155230122
1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate
CID 163263866
1-(3-hydroxypropoxycarbonyloxy)ethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate
CID 163263880
1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate
CID 155712594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (CID 163263941) is 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is CC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)OC(C)OC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.
What is the InChIKey of 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is CTVKAEWNWYETNP-ZJRTYLOGSA-N. The full InChI is InChI=1S/C66H69Cl2N3O14S2/c1-42(72)69-55(41-86-66(48-19-11-8-12-20-48,49-21-13-9-14-22-49)50-23-15-10-16-24-50)61(75)81-34-30-64(3,4)82-35-31-65(5,6)85-63(77)84-43(2)83-62(76)54(37-44-18-17-25-51(36-44)87(7,78)79)70-59(73)57-53(67)38-47-40-71(32-28-52(47)58(57)68)60(74)46-27-26-45-29-33-80-56(45)39-46/h8-27,29,33,36,38-39,43,54-55H,28,30-32,34-35,37,40-41H2,1-7H3,(H,69,72)(H,70,73)/t43?,54-,55-/m0/s1.
What are the key properties of 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?
1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 1263.32 g/mol, XLogP of 11.85, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2R)-2-acetamido-3-tritylsulfanylpropanoyl]oxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxycarbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 163263941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).