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

C51H61F2N9O16S — CID 177094638

IUPAC4-[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
SMILES[3H]C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)NCc2cn(CC(=O)NC[C@H](C)OC(=O)CCC(=O)c3cc4c(F)c(OCCCOc5c(OC)cc6c(c5F)CN(C(=O)CCC(=O)O)C6)c(OC)cc4s3)nn2)C(=O)NCCC)C1=O
InChIInChI=1S/C51H61F2N9O16S/c1-5-15-54-51(73)33(57-41(66)27-62-43(68)10-11-44(62)69)7-9-39(64)56-22-30-24-61(59-58-30)26-40(65)55-21-28(2)78-46(72)14-8-34(63)38-19-31-37(79-38)20-36(75-4)50(47(31)52)77-17-6-16-76-49-35(74-3)18-29-23-60(25-32(29)48(49)53)42(67)12-13-45(70)71/h18-20,24,28,33H,5-17,21-23,25-27H2,1-4H3,(H,54,73)(H,55,65)(H,56,64)(H,57,66)(H,70,71)/t28-,33-/m0/s1/i10T/t10?,28-,33-
InChIKeyRDARMQFCDJCGKE-HMWNXEQNSA-N
MW1128.17 g/mol
LogP2.61
Rot. Bonds31

About 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

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 (PubChem CID 177094638) has the molecular formula C51H61F2N9O16S and a molecular weight of 1128.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID177094638
Molecular FormulaC51H61F2N9O16S
Molecular Weight1128.17 g/mol
Exact Mass1127.40
IUPAC Name4-[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
SMILES[3H]C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)NCc2cn(CC(=O)NC[C@H](C)OC(=O)CCC(=O)c3cc4c(F)c(OCCCOc5c(OC)cc6c(c5F)CN(C(=O)CCC(=O)O)C6)c(OC)cc4s3)nn2)C(=O)NCCC)C1=O
InChIInChI=1S/C51H61F2N9O16S/c1-5-15-54-51(73)33(57-41(66)27-62-43(68)10-11-44(62)69)7-9-39(64)56-22-30-24-61(59-58-30)26-40(65)55-21-28(2)78-46(72)14-8-34(63)38-19-31-37(79-38)20-36(75-4)50(47(31)52)77-17-6-16-76-49-35(74-3)18-29-23-60(25-32(29)48(49)53)42(67)12-13-45(70)71/h18-20,24,28,33H,5-17,21-23,25-27H2,1-4H3,(H,54,73)(H,55,65)(H,56,64)(H,57,66)(H,70,71)/t28-,33-/m0/s1/i10T/t10?,28-,33-
InChIKeyRDARMQFCDJCGKE-HMWNXEQNSA-N
XLogP2.61
TPSA322.39 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.17
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [3H]C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)NCc2cn(CC(=O)NC[C@H](C)OC(=O)CCC(=O)c3cc4c(F)c(OCCCOc5c(OC)cc6c(c5F)CN(C(=O)CCC(=O)O)C6)c(OC)cc4s3)nn2)C(=O)NCCC)C1=O.
What is the InChIKey of 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?
The InChIKey is RDARMQFCDJCGKE-HMWNXEQNSA-N. The full InChI is InChI=1S/C51H61F2N9O16S/c1-5-15-54-51(73)33(57-41(66)27-62-43(68)10-11-44(62)69)7-9-39(64)56-22-30-24-61(59-58-30)26-40(65)55-21-28(2)78-46(72)14-8-34(63)38-19-31-37(79-38)20-36(75-4)50(47(31)52)77-17-6-16-76-49-35(74-3)18-29-23-60(25-32(29)48(49)53)42(67)12-13-45(70)71/h18-20,24,28,33H,5-17,21-23,25-27H2,1-4H3,(H,54,73)(H,55,65)(H,56,64)(H,57,66)(H,70,71)/t28-,33-/m0/s1/i10T/t10?,28-,33-.
What are the key properties of 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?
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 has a molecular weight of 1128.17 g/mol, XLogP of 2.61, 31 rotatable bonds, 5 hydrogen bond donors, and 19 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-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 is sourced from PubChem (CID 177094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).