ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate

C90H137F2N13O40 — CID 177094519

About ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate

ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate (PubChem CID 177094519) has the molecular formula C90H137F2N13O40 and a molecular weight of 2081.14 g/mol. Its IUPAC name is ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
• PubChem CID: 177094519
• Molecular Formula: C90H137F2N13O40
• Molecular Weight: 2081.14 g/mol
• Exact Mass: 2079.91
• IUPAC Name: ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
• SMILES: [3H]C1CC(=O)N(CCC(=O)N[C@@H](CCC(=O)NC[C@H](C)OC(=O)CCC(=O)N2Cc3cc(OC)c(OCCCOc4c(OC)cc5c(c4F)CN(C(=O)CCC(=O)OCC)C5)c(F)c3C2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO)C1=O
• InChI: InChI=1S/C90H137F2N13O40/c1-5-142-79(124)15-13-75(120)103-48-55-39-65(132-3)87(81(91)57(55)50-103)143-21-6-22-144-88-66(133-4)40-56-49-104(51-58(56)82(88)92)76(121)14-16-80(125)145-54(2)41-94-67(112)9-7-60(101-69(114)17-20-105-77(122)11-12-78(105)123)90(131)100-47-74(119)98-46-73(118)97-45-72(117)96-44-71(116)93-19-24-135-26-28-137-30-32-139-34-36-141-38-37-140-35-33-138-31-29-136-27-25-134-23-18-70(115)102-59(89(130)99-43-62(109)84(127)86(129)64(111)53-107)8-10-68(113)95-42-61(108)83(126)85(128)63(110)52-106/h39-40,54,59-64,83-85,106-111,126-128H,5-38,41-53H2,1-4H3,(H,93,116)(H,94,112)(H,95,113)(H,96,117)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,114)(H,102,115)/t54-,59-,60-,61-,62-,63+,64+,83+,84+,85+/m0/s1/i11T/t11?,54-,59-,60-,61-,62-,63+,64+,83+,84+,85+
• InChIKey: TUIFLPXRFZJNIZ-VDCOIJLVSA-N
• XLogP: -8.83
• TPSA: 731.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 40
• Rotatable Bonds: 78
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.14
LogP ≤ 5	-8.83
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	40

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)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate (CID 177094519) is ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate is [3H]C1CC(=O)N(CCC(=O)N[C@@H](CCC(=O)NC[C@H](C)OC(=O)CCC(=O)N2Cc3cc(OC)c(OCCCOc4c(OC)cc5c(c4F)CN(C(=O)CCC(=O)OCC)C5)c(F)c3C2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO)C1=O.

What is the InChIKey of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

The InChIKey is TUIFLPXRFZJNIZ-VDCOIJLVSA-N. The full InChI is InChI=1S/C90H137F2N13O40/c1-5-142-79(124)15-13-75(120)103-48-55-39-65(132-3)87(81(91)57(55)50-103)143-21-6-22-144-88-66(133-4)40-56-49-104(51-58(56)82(88)92)76(121)14-16-80(125)145-54(2)41-94-67(112)9-7-60(101-69(114)17-20-105-77(122)11-12-78(105)123)90(131)100-47-74(119)98-46-73(118)97-45-72(117)96-44-71(116)93-19-24-135-26-28-137-30-32-139-34-36-141-38-37-140-35-33-138-31-29-136-27-25-134-23-18-70(115)102-59(89(130)99-43-62(109)84(127)86(129)64(111)53-107)8-10-68(113)95-42-61(108)83(126)85(128)63(110)52-106/h39-40,54,59-64,83-85,106-111,126-128H,5-38,41-53H2,1-4H3,(H,93,116)(H,94,112)(H,95,113)(H,96,117)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,114)(H,102,115)/t54-,59-,60-,61-,62-,63+,64+,83+,84+,85+/m0/s1/i11T/t11?,54-,59-,60-,61-,62-,63+,64+,83+,84+,85+.

What are the key properties of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?

ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate has a molecular weight of 2081.14 g/mol, XLogP of -8.83, 78 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[[(4S)-5-[[2-[[2-[[2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-[[(2S,3R,5R)-2,3,5,6-tetrahydroxy-4-oxohexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxo-3-tritiopyrrolidin-1-yl)propanoylamino]-5-oxopentanoyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 177094519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).