(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide

C130H178F2N18O44 — CID 172551414

IUPAC(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCC(=O)NCC(=O)N[C@H]1CCc2c(C)c(F)cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)[C@]2(O)CC)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)CC3
InChIInChI=1S/C130H178F2N18O44/c1-7-129(171)89-67-99-117-85(75-147(99)125(167)87(89)77-193-127(129)169)115-93(21-19-83-81(3)91(131)69-97(145-117)113(83)115)141-105(155)73-137-103(153)71-139-121(163)95(15-9-11-27-133-107(157)79-191-65-63-189-61-59-187-57-55-185-53-51-183-49-47-181-45-43-179-41-39-177-37-35-175-33-31-173-5)143-101(151)17-13-29-135-123(165)119(149-109(159)23-24-110(149)160)120(150-111(161)25-26-112(150)162)124(166)136-30-14-18-102(152)144-96(16-10-12-28-134-108(158)80-192-66-64-190-62-60-188-58-56-186-54-52-184-50-48-182-46-44-180-42-40-178-38-36-176-34-32-174-6)122(164)140-72-104(154)138-74-106(156)142-94-22-20-84-82(4)92(132)70-98-114(84)116(94)86-76-148-100(118(86)146-98)68-90-88(126(148)168)78-194-128(170)130(90,172)8-2/h23-26,67-70,93-96,119-120,171-172H,7-22,27-66,71-80H2,1-6H3,(H,133,157)(H,134,158)(H,135,165)(H,136,166)(H,137,153)(H,138,154)(H,139,163)(H,140,164)(H,141,155)(H,142,156)(H,143,151)(H,144,152)/t93-,94-,95-,96-,119-,120-,129-,130-/m0/s1
InChIKeyXXFBEHGPOLFTLP-YVXAJKIUSA-N
MW2734.93 g/mol
LogP-1.75
Rot. Bonds97

About (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide

(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide (PubChem CID 172551414) has the molecular formula C130H178F2N18O44 and a molecular weight of 2734.93 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide
PubChem CID172551414
Molecular FormulaC130H178F2N18O44
Molecular Weight2734.93 g/mol
Exact Mass2733.22
IUPAC Name(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCC(=O)NCC(=O)N[C@H]1CCc2c(C)c(F)cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)[C@]2(O)CC)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)CC3
InChIInChI=1S/C130H178F2N18O44/c1-7-129(171)89-67-99-117-85(75-147(99)125(167)87(89)77-193-127(129)169)115-93(21-19-83-81(3)91(131)69-97(145-117)113(83)115)141-105(155)73-137-103(153)71-139-121(163)95(15-9-11-27-133-107(157)79-191-65-63-189-61-59-187-57-55-185-53-51-183-49-47-181-45-43-179-41-39-177-37-35-175-33-31-173-5)143-101(151)17-13-29-135-123(165)119(149-109(159)23-24-110(149)160)120(150-111(161)25-26-112(150)162)124(166)136-30-14-18-102(152)144-96(16-10-12-28-134-108(158)80-192-66-64-190-62-60-188-58-56-186-54-52-184-50-48-182-46-44-180-42-40-178-38-36-176-34-32-174-6)122(164)140-72-104(154)138-74-106(156)142-94-22-20-84-82(4)92(132)70-98-114(84)116(94)86-76-148-100(118(86)146-98)68-90-88(126(148)168)78-194-128(170)130(90,172)8-2/h23-26,67-70,93-96,119-120,171-172H,7-22,27-66,71-80H2,1-6H3,(H,133,157)(H,134,158)(H,135,165)(H,136,166)(H,137,153)(H,138,154)(H,139,163)(H,140,164)(H,141,155)(H,142,156)(H,143,151)(H,144,152)/t93-,94-,95-,96-,119-,120-,129-,130-/m0/s1
InChIKeyXXFBEHGPOLFTLP-YVXAJKIUSA-N
XLogP-1.75
TPSA771.40 Ų
H-Bond Donors14
H-Bond Acceptors48
Rotatable Bonds97
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002734.93
LogP ≤ 5-1.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide with MolForge

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Related Compounds

(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide
CID 172551418
(2S)-2-amino-N-[2-[[2-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]-6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]hexanamide
CID 176640120
tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 118567446
(3S)-3-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512142
4-[[2-[[(2S)-2-[[2-[[2-(3-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]butanamide
CID 166863377
(2S)-7-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 134342768
(3S)-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512028
(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]hexanamide
CID 170930214
tert-butyl N-[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate
CID 118321511
(3S)-3-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512294
(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512390
(3S)-3-amino-4-[[2-[[2-[[(2S)-1-[[2-[[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 126512084

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?
The IUPAC name of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide (CID 172551414) is (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide.
What is the SMILES notation for (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?
The canonical SMILES for (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCC(=O)NCC(=O)N[C@H]1CCc2c(C)c(F)cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)[C@]2(O)CC)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)CC3.
What is the InChIKey of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?
The InChIKey is XXFBEHGPOLFTLP-YVXAJKIUSA-N. The full InChI is InChI=1S/C130H178F2N18O44/c1-7-129(171)89-67-99-117-85(75-147(99)125(167)87(89)77-193-127(129)169)115-93(21-19-83-81(3)91(131)69-97(145-117)113(83)115)141-105(155)73-137-103(153)71-139-121(163)95(15-9-11-27-133-107(157)79-191-65-63-189-61-59-187-57-55-185-53-51-183-49-47-181-45-43-179-41-39-177-37-35-175-33-31-173-5)143-101(151)17-13-29-135-123(165)119(149-109(159)23-24-110(149)160)120(150-111(161)25-26-112(150)162)124(166)136-30-14-18-102(152)144-96(16-10-12-28-134-108(158)80-192-66-64-190-62-60-188-58-56-186-54-52-184-50-48-182-46-44-180-42-40-178-38-36-176-34-32-174-6)122(164)140-72-104(154)138-74-106(156)142-94-22-20-84-82(4)92(132)70-98-114(84)116(94)86-76-148-100(118(86)146-98)68-90-88(126(148)168)78-194-128(170)130(90,172)8-2/h23-26,67-70,93-96,119-120,171-172H,7-22,27-66,71-80H2,1-6H3,(H,133,157)(H,134,158)(H,135,165)(H,136,166)(H,137,153)(H,138,154)(H,139,163)(H,140,164)(H,141,155)(H,142,156)(H,143,151)(H,144,152)/t93-,94-,95-,96-,119-,120-,129-,130-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?
(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide has a molecular weight of 2734.93 g/mol, XLogP of -1.75, 97 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide is sourced from PubChem (CID 172551414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).