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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate

C93H142F2N12O40S — CID 177094581

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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 177094581) has the molecular formula C93H142F2N12O40S and a molecular weight of 2140.27 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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate
• PubChem CID: 177094581
• Molecular Formula: C93H142F2N12O40S
• Molecular Weight: 2140.27 g/mol
• Exact Mass: 2138.92
• 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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate
• SMILES: [3H]C1CC(=O)N(CCCCCC(=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)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/C93H142F2N12O40S/c1-5-144-82(126)19-13-62(110)70-43-58-69(148-70)44-68(135-4)91(84(58)94)146-25-9-24-145-90-67(134-3)42-57-52-106(53-59(57)85(90)95)79(123)18-20-83(127)147-56(2)45-97-71(115)14-11-61(104-73(117)10-7-6-8-23-107-80(124)16-17-81(107)125)93(133)103-51-78(122)101-50-77(121)100-49-76(120)99-48-75(119)96-22-27-137-29-31-139-33-35-141-37-39-143-41-40-142-38-36-140-34-32-138-30-28-136-26-21-74(118)105-60(92(132)102-47-64(112)87(129)89(131)66(114)55-109)12-15-72(116)98-46-63(111)86(128)88(130)65(113)54-108/h42-44,56,60-61,63-66,86-89,108-109,111-114,128-131H,5-41,45-55H2,1-4H3,(H,96,119)(H,97,115)(H,98,116)(H,99,120)(H,100,121)(H,101,122)(H,102,132)(H,103,133)(H,104,117)(H,105,118)/t56-,60-,61-,63-,64-,65+,66+,86+,87+,88+,89+/m0/s1/i16T/t16?,56-,60-,61-,63-,64-,65+,66+,86+,87+,88+,89+
• InChIKey: FBSALMPZVIKHTO-PWKZUTAZSA-N
• XLogP: -6.31
• TPSA: 731.42 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 41
• Rotatable Bonds: 82
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.27
LogP ≤ 5	-6.31
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	41

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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate (CID 177094581) 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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate is [3H]C1CC(=O)N(CCCCCC(=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)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-[[(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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate?

The InChIKey is FBSALMPZVIKHTO-PWKZUTAZSA-N. The full InChI is InChI=1S/C93H142F2N12O40S/c1-5-144-82(126)19-13-62(110)70-43-58-69(148-70)44-68(135-4)91(84(58)94)146-25-9-24-145-90-67(134-3)42-57-52-106(53-59(57)85(90)95)79(123)18-20-83(127)147-56(2)45-97-71(115)14-11-61(104-73(117)10-7-6-8-23-107-80(124)16-17-81(107)125)93(133)103-51-78(122)101-50-77(121)100-49-76(120)99-48-75(119)96-22-27-137-29-31-139-33-35-141-37-39-143-41-40-142-38-36-140-34-32-138-30-28-136-26-21-74(118)105-60(92(132)102-47-64(112)87(129)89(131)66(114)55-109)12-15-72(116)98-46-63(111)86(128)88(130)65(113)54-108/h42-44,56,60-61,63-66,86-89,108-109,111-114,128-131H,5-41,45-55H2,1-4H3,(H,96,119)(H,97,115)(H,98,116)(H,99,120)(H,100,121)(H,101,122)(H,102,132)(H,103,133)(H,104,117)(H,105,118)/t56-,60-,61-,63-,64-,65+,66+,86+,87+,88+,89+/m0/s1/i16T/t16?,56-,60-,61-,63-,64-,65+,66+,86+,87+,88+,89+.

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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 2140.27 g/mol, XLogP of -6.31, 82 rotatable bonds, 20 hydrogen bond donors, and 41 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-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-[6-(2,5-dioxo-3-tritiopyrrolidin-1-yl)hexanoylamino]-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-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 177094581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).