ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate

C78H114F2N10O33S — CID 177094594

About ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate

ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 177094594) has the molecular formula C78H114F2N10O33S and a molecular weight of 1791.88 g/mol. Its IUPAC name is ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
• PubChem CID: 177094594
• Molecular Formula: C78H114F2N10O33S
• Molecular Weight: 1791.88 g/mol
• Exact Mass: 1790.73
• IUPAC Name: ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
• SMILES: [3H]C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)NC[C@H](C)OC(=O)CCC(=O)N2Cc3cc(OC)c(OCCCOc4c(OC)cc5sc(C(=O)CCC(=O)OCC)cc5c4F)c(F)c3C2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1=O
• InChI: InChI=1S/C78H114F2N10O33S/c1-5-120-70(105)13-8-53(92)59-36-50-58(124-59)37-57(111-4)77(72(50)79)122-18-6-17-121-76-56(110-3)35-49-44-89(45-51(49)73(76)80)67(102)12-14-71(106)123-48(2)38-82-60(95)9-7-52(88-66(101)46-90-68(103)10-11-69(90)104)78(109)87-43-65(100)86-42-64(99)85-41-63(98)84-40-62(97)81-16-20-113-22-24-115-26-28-117-30-32-119-34-33-118-31-29-116-27-25-114-23-21-112-19-15-61(96)83-39-54(93)74(107)75(108)55(94)47-91/h35-37,48,52,54-55,74-75,91,93-94,107-108H,5-34,38-47H2,1-4H3,(H,81,97)(H,82,95)(H,83,96)(H,84,98)(H,85,99)(H,86,100)(H,87,109)(H,88,101)/t48-,52-,54-,55+,74+,75+/m0/s1/i10T/t10?,48-,52-,54-,55+,74+,75+
• InChIKey: BZDUPXGUYRHGII-FYYNUIECSA-N
• XLogP: -3.69
• TPSA: 572.07 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 67
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.88
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate (CID 177094594) is ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate is [3H]C1CC(=O)N(CC(=O)N[C@@H](CCC(=O)NC[C@H](C)OC(=O)CCC(=O)N2Cc3cc(OC)c(OCCCOc4c(OC)cc5sc(C(=O)CCC(=O)OCC)cc5c4F)c(F)c3C2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1=O.

What is the InChIKey of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

The InChIKey is BZDUPXGUYRHGII-FYYNUIECSA-N. The full InChI is InChI=1S/C78H114F2N10O33S/c1-5-120-70(105)13-8-53(92)59-36-50-58(124-59)37-57(111-4)77(72(50)79)122-18-6-17-121-76-56(110-3)35-49-44-89(45-51(49)73(76)80)67(102)12-14-71(106)123-48(2)38-82-60(95)9-7-52(88-66(101)46-90-68(103)10-11-69(90)104)78(109)87-43-65(100)86-42-64(99)85-41-63(98)84-40-62(97)81-16-20-113-22-24-115-26-28-117-30-32-119-34-33-118-31-29-116-27-25-114-23-21-112-19-15-61(96)83-39-54(93)74(107)75(108)55(94)47-91/h35-37,48,52,54-55,74-75,91,93-94,107-108H,5-34,38-47H2,1-4H3,(H,81,97)(H,82,95)(H,83,96)(H,84,98)(H,85,99)(H,86,100)(H,87,109)(H,88,101)/t48-,52-,54-,55+,74+,75+/m0/s1/i10T/t10?,48-,52-,54-,55+,74+,75+.

What are the key properties of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate?

ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 1791.88 g/mol, XLogP of -3.69, 67 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxo-5-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]pentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 177094594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).