ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate

C69H78N6O17S2 — CID 177144365

IUPACethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)N(C)CCC(=O)OCC)sc4cc3OC)c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)cc2s1
InChIInChI=1S/C69H78N6O17S2/c1-10-86-61(77)26-25-52(76)59-35-44-34-55(89-32-16-31-88-54-33-45-36-60(94-57(45)37-53(54)85-9)66(81)73(6)28-27-62(78)87-11-2)56(38-58(44)93-59)92-69(84)75(8)30-29-74(7)68(83)91-39-43-21-23-46(24-22-43)71-64(79)42(5)70-65(80)63(41(3)4)72-67(82)90-40-51-49-19-14-12-17-47(49)48-18-13-15-20-50(48)51/h12-15,17-24,33-38,41-42,51,63H,10-11,16,25-32,39-40H2,1-9H3,(H,70,80)(H,71,79)(H,72,82)/t42-,63-/m0/s1
InChIKeyAZQRCFKPFUHKEZ-AGUISRBISA-N
MW1327.54 g/mol
LogP11.23
Rot. Bonds31

About ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate

ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 177144365) has the molecular formula C69H78N6O17S2 and a molecular weight of 1327.54 g/mol. Its IUPAC name is ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate
PubChem CID177144365
Molecular FormulaC69H78N6O17S2
Molecular Weight1327.54 g/mol
Exact Mass1326.49
IUPAC Nameethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)N(C)CCC(=O)OCC)sc4cc3OC)c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)cc2s1
InChIInChI=1S/C69H78N6O17S2/c1-10-86-61(77)26-25-52(76)59-35-44-34-55(89-32-16-31-88-54-33-45-36-60(94-57(45)37-53(54)85-9)66(81)73(6)28-27-62(78)87-11-2)56(38-58(44)93-59)92-69(84)75(8)30-29-74(7)68(83)91-39-43-21-23-46(24-22-43)71-64(79)42(5)70-65(80)63(41(3)4)72-67(82)90-40-51-49-19-14-12-17-47(49)48-18-13-15-20-50(48)51/h12-15,17-24,33-38,41-42,51,63H,10-11,16,25-32,39-40H2,1-9H3,(H,70,80)(H,71,79)(H,72,82)/t42-,63-/m0/s1
InChIKeyAZQRCFKPFUHKEZ-AGUISRBISA-N
XLogP11.23
TPSA273.28 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.54
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 177094534
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate
CID 164776100
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 90247031
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-8-(1,3-benzodioxol-5-yl)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90371643
butyl 2-[1-[[4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxy]ethoxy]acetate
CID 155375944
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate (CID 177144365) is ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)N(C)CCC(=O)OCC)sc4cc3OC)c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)cc2s1.
What is the InChIKey of ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate?
The InChIKey is AZQRCFKPFUHKEZ-AGUISRBISA-N. The full InChI is InChI=1S/C69H78N6O17S2/c1-10-86-61(77)26-25-52(76)59-35-44-34-55(89-32-16-31-88-54-33-45-36-60(94-57(45)37-53(54)85-9)66(81)73(6)28-27-62(78)87-11-2)56(38-58(44)93-59)92-69(84)75(8)30-29-74(7)68(83)91-39-43-21-23-46(24-22-43)71-64(79)42(5)70-65(80)63(41(3)4)72-67(82)90-40-51-49-19-14-12-17-47(49)48-18-13-15-20-50(48)51/h12-15,17-24,33-38,41-42,51,63H,10-11,16,25-32,39-40H2,1-9H3,(H,70,80)(H,71,79)(H,72,82)/t42-,63-/m0/s1.
What are the key properties of ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate?
ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 1327.54 g/mol, XLogP of 11.23, 31 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-[2-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 177144365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).