4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

C51H59F2N9O17S — CID 177094492

IUPAC4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
SMILESCOCCNC(=O)[C@H](CCC(=O)NCc1cn(CC(=O)NC[C@H](C)OC(=O)CCC(=O)c2cc3c(F)c(OCCCOc4c(OC)cc5c(c4F)CN(C(=O)CCC(=O)O)C5)c(OC)cc3s2)nn1)NC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C51H59F2N9O17S/c1-28(21-55-40(65)26-61-24-30(58-59-61)22-56-39(64)8-6-33(51(73)54-14-17-74-2)57-41(66)27-62-43(68)9-10-44(62)69)79-46(72)13-7-34(63)38-19-31-37(80-38)20-36(76-4)50(47(31)52)78-16-5-15-77-49-35(75-3)18-29-23-60(25-32(29)48(49)53)42(67)11-12-45(70)71/h9-10,18-20,24,28,33H,5-8,11-17,21-23,25-27H2,1-4H3,(H,54,73)(H,55,65)(H,56,64)(H,57,66)(H,70,71)/t28-,33-/m0/s1
InChIKeyZFJOEHAECXDYFN-UVMMSNCQSA-N
MW1140.14 g/mol
LogP1.62
Rot. Bonds32

About 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (PubChem CID 177094492) has the molecular formula C51H59F2N9O17S and a molecular weight of 1140.14 g/mol. Its IUPAC name is 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
PubChem CID177094492
Molecular FormulaC51H59F2N9O17S
Molecular Weight1140.14 g/mol
Exact Mass1139.37
IUPAC Name4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
SMILESCOCCNC(=O)[C@H](CCC(=O)NCc1cn(CC(=O)NC[C@H](C)OC(=O)CCC(=O)c2cc3c(F)c(OCCCOc4c(OC)cc5c(c4F)CN(C(=O)CCC(=O)O)C5)c(OC)cc3s2)nn1)NC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C51H59F2N9O17S/c1-28(21-55-40(65)26-61-24-30(58-59-61)22-56-39(64)8-6-33(51(73)54-14-17-74-2)57-41(66)27-62-43(68)9-10-44(62)69)79-46(72)13-7-34(63)38-19-31-37(80-38)20-36(76-4)50(47(31)52)78-16-5-15-77-49-35(75-3)18-29-23-60(25-32(29)48(49)53)42(67)11-12-45(70)71/h9-10,18-20,24,28,33H,5-8,11-17,21-23,25-27H2,1-4H3,(H,54,73)(H,55,65)(H,56,64)(H,57,66)(H,70,71)/t28-,33-/m0/s1
InChIKeyZFJOEHAECXDYFN-UVMMSNCQSA-N
XLogP1.62
TPSA331.62 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.14
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
CID 177094644
4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[(2,5-dioxo-3-tritiopyrrolidin-1-yl)oxycarbonylamino]-5-oxo-5-(propylamino)pentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
CID 177094625
4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-(propylamino)pentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
CID 177094638

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (CID 177094492) is 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is COCCNC(=O)[C@H](CCC(=O)NCc1cn(CC(=O)NC[C@H](C)OC(=O)CCC(=O)c2cc3c(F)c(OCCCOc4c(OC)cc5c(c4F)CN(C(=O)CCC(=O)O)C5)c(OC)cc3s2)nn1)NC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The InChIKey is ZFJOEHAECXDYFN-UVMMSNCQSA-N. The full InChI is InChI=1S/C51H59F2N9O17S/c1-28(21-55-40(65)26-61-24-30(58-59-61)22-56-39(64)8-6-33(51(73)54-14-17-74-2)57-41(66)27-62-43(68)9-10-44(62)69)79-46(72)13-7-34(63)38-19-31-37(80-38)20-36(76-4)50(47(31)52)78-16-5-15-77-49-35(75-3)18-29-23-60(25-32(29)48(49)53)42(67)11-12-45(70)71/h9-10,18-20,24,28,33H,5-8,11-17,21-23,25-27H2,1-4H3,(H,54,73)(H,55,65)(H,56,64)(H,57,66)(H,70,71)/t28-,33-/m0/s1.
What are the key properties of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid has a molecular weight of 1140.14 g/mol, XLogP of 1.62, 32 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177094492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).