ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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

C94H143F2N13O42S — CID 177094449

About ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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 177094449) has the molecular formula C94H143F2N13O42S and a molecular weight of 2199.30 g/mol. Its IUPAC name is ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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: 177094449
• Molecular Formula: C94H143F2N13O42S
• Molecular Weight: 2199.30 g/mol
• Exact Mass: 2197.92
• IUPAC Name: ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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)NCCOCCC(=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)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@H](O)[C@H](O)CO)C1=O
• InChI: InChI=1S/C94H143F2N13O42S/c1-5-148-83(129)15-9-62(112)70-42-58-69(152-70)43-68(138-4)92(85(58)95)150-22-6-21-149-91-67(137-3)41-57-51-108(52-59(57)86(91)96)80(126)14-16-84(130)151-56(2)44-99-73(119)17-23-139-25-19-97-71(117)10-7-61(107-79(125)53-109-81(127)12-13-82(109)128)94(136)105-50-78(124)103-49-77(123)102-48-76(122)101-47-75(121)98-20-26-141-28-30-143-32-34-145-36-38-147-40-39-146-37-35-144-33-31-142-29-27-140-24-18-74(120)106-60(93(135)104-46-64(114)88(132)90(134)66(116)55-111)8-11-72(118)100-45-63(113)87(131)89(133)65(115)54-110/h41-43,56,60-61,63-66,87-90,110-111,113-116,131-134H,5-40,44-55H2,1-4H3,(H,97,117)(H,98,121)(H,99,119)(H,100,118)(H,101,122)(H,102,123)(H,103,124)(H,104,135)(H,105,136)(H,106,120)(H,107,125)/t56-,60-,61-,63-,64-,65+,66+,87+,88+,89+,90+/m0/s1/i12T/t12?,56-,60-,61-,63-,64-,65+,66+,87+,88+,89+,90+
• InChIKey: CHKKUSGCHKVSEC-RFVSJKOTSA-N
• XLogP: -8.35
• TPSA: 769.75 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 43
• Rotatable Bonds: 84
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.30
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	43

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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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 177094449) is ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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)NCCOCCC(=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)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@H](O)[C@H](O)CO)C1=O.

What is the InChIKey of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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 CHKKUSGCHKVSEC-RFVSJKOTSA-N. The full InChI is InChI=1S/C94H143F2N13O42S/c1-5-148-83(129)15-9-62(112)70-42-58-69(152-70)43-68(138-4)92(85(58)95)150-22-6-21-149-91-67(137-3)41-57-51-108(52-59(57)86(91)96)80(126)14-16-84(130)151-56(2)44-99-73(119)17-23-139-25-19-97-71(117)10-7-61(107-79(125)53-109-81(127)12-13-82(109)128)94(136)105-50-78(124)103-49-77(123)102-48-76(122)101-47-75(121)98-20-26-141-28-30-143-32-34-145-36-38-147-40-39-146-37-35-144-33-31-142-29-27-140-24-18-74(120)106-60(93(135)104-46-64(114)88(132)90(134)66(116)55-111)8-11-72(118)100-45-63(113)87(131)89(133)65(115)54-110/h41-43,56,60-61,63-66,87-90,110-111,113-116,131-134H,5-40,44-55H2,1-4H3,(H,97,117)(H,98,121)(H,99,119)(H,100,118)(H,101,122)(H,102,123)(H,103,124)(H,104,135)(H,105,136)(H,106,120)(H,107,125)/t56-,60-,61-,63-,64-,65+,66+,87+,88+,89+,90+/m0/s1/i12T/t12?,56-,60-,61-,63-,64-,65+,66+,87+,88+,89+,90+.

What are the key properties of ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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 2199.30 g/mol, XLogP of -8.35, 84 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[3-[[2-[4-[(2S)-1-[3-[2-[[(4S)-5-[[2-[[2-[[2-[[2-[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]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[2-(2,5-dioxo-3-tritiopyrrolidin-1-yl)acetyl]amino]-5-oxopentanoyl]amino]ethoxy]propanoylamino]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 177094449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).