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

C50H59F2N9O17S — CID 177094625

IUPAC4-[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
SMILES[3H]C1CC(=O)N(OC(=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/C50H59F2N9O17S/c1-5-15-53-49(71)32(56-50(72)78-61-41(66)10-11-42(61)67)7-9-38(63)55-22-29-24-60(58-57-29)26-39(64)54-21-27(2)77-44(70)14-8-33(62)37-19-30-36(79-37)20-35(74-4)48(45(30)51)76-17-6-16-75-47-34(73-3)18-28-23-59(25-31(28)46(47)52)40(65)12-13-43(68)69/h18-20,24,27,32H,5-17,21-23,25-26H2,1-4H3,(H,53,71)(H,54,64)(H,55,63)(H,56,72)(H,68,69)/t27-,32-/m0/s1/i10T/t10?,27-,32-
InChIKeyDPCDHKKVPOZVOJ-MMQIUNGKSA-N
MW1130.14 g/mol
LogP3.14
Rot. Bonds30

About 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

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 (PubChem CID 177094625) has the molecular formula C50H59F2N9O17S and a molecular weight of 1130.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID177094625
Molecular FormulaC50H59F2N9O17S
Molecular Weight1130.14 g/mol
Exact Mass1129.38
IUPAC Name4-[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
SMILES[3H]C1CC(=O)N(OC(=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/C50H59F2N9O17S/c1-5-15-53-49(71)32(56-50(72)78-61-41(66)10-11-42(61)67)7-9-38(63)55-22-29-24-60(58-57-29)26-39(64)54-21-27(2)77-44(70)14-8-33(62)37-19-30-36(79-37)20-35(74-4)48(45(30)51)76-17-6-16-75-47-34(73-3)18-28-23-59(25-31(28)46(47)52)40(65)12-13-43(68)69/h18-20,24,27,32H,5-17,21-23,25-26H2,1-4H3,(H,53,71)(H,54,64)(H,55,63)(H,56,72)(H,68,69)/t27-,32-/m0/s1/i10T/t10?,27-,32-
InChIKeyDPCDHKKVPOZVOJ-MMQIUNGKSA-N
XLogP3.14
TPSA331.62 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.14
LogP ≤ 53.14
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-[(2,5-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [3H]C1CC(=O)N(OC(=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-[(2,5-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?
The InChIKey is DPCDHKKVPOZVOJ-MMQIUNGKSA-N. The full InChI is InChI=1S/C50H59F2N9O17S/c1-5-15-53-49(71)32(56-50(72)78-61-41(66)10-11-42(61)67)7-9-38(63)55-22-29-24-60(58-57-29)26-39(64)54-21-27(2)77-44(70)14-8-33(62)37-19-30-36(79-37)20-35(74-4)48(45(30)51)76-17-6-16-75-47-34(73-3)18-28-23-59(25-31(28)46(47)52)40(65)12-13-43(68)69/h18-20,24,27,32H,5-17,21-23,25-26H2,1-4H3,(H,53,71)(H,54,64)(H,55,63)(H,56,72)(H,68,69)/t27-,32-/m0/s1/i10T/t10?,27-,32-.
What are the key properties of 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?
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 has a molecular weight of 1130.14 g/mol, XLogP of 3.14, 30 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-[(2,5-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 is sourced from PubChem (CID 177094625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).