1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate

C137H176F4N16O36 — CID 147691241

About 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate

1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate (PubChem CID 147691241) has the molecular formula C137H176F4N16O36 and a molecular weight of 2698.98 g/mol. Its IUPAC name is 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate.

Molecular Properties

• Compound Name: 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate
• PubChem CID: 147691241
• Molecular Formula: C137H176F4N16O36
• Molecular Weight: 2698.98 g/mol
• Exact Mass: 2697.24
• IUPAC Name: 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate
• SMILES: CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OC(C)OC(=O)C(CC(=O)COCOCC(COCOCC(=O)CC(CC(C)C)C(=O)OC(C)OC(=O)N(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCOCC(=O)CC(CC(C)C)C(=O)OC(C)OC(=O)N(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCOCC(=O)CC(CC(C)C)C(=O)OC(C)OC(=O)N(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(C)C
• InChI: InChI=1S/C137H176F4N16O36/c1-25-154(41-37-142-125(166)117-77(13)113(146-81(117)17)57-105-101-53-93(138)29-33-109(101)150-121(105)162)133(174)190-85(21)186-129(170)89(45-73(5)6)49-97(158)61-178-69-182-65-137(66-183-70-179-62-98(159)50-90(46-74(7)8)130(171)187-86(22)191-134(175)155(26-2)42-38-143-126(167)118-78(14)114(147-82(118)18)58-106-102-54-94(139)30-34-110(102)151-122(106)163,67-184-71-180-63-99(160)51-91(47-75(9)10)131(172)188-87(23)192-135(176)156(27-3)43-39-144-127(168)119-79(15)115(148-83(119)19)59-107-103-55-95(140)31-35-111(103)152-123(107)164)68-185-72-181-64-100(161)52-92(48-76(11)12)132(173)189-88(24)193-136(177)157(28-4)44-40-145-128(169)120-80(16)116(149-84(120)20)60-108-104-56-96(141)32-36-112(104)153-124(108)165/h29-36,53-60,73-76,85-92,146-149H,25-28,37-52,61-72H2,1-24H3,(H,142,166)(H,143,167)(H,144,168)(H,145,169)(H,150,162)(H,151,163)(H,152,164)(H,153,165)/b105-57-,106-58-,107-59-,108-60-
• InChIKey: GRACSQMEVHTZIJ-UFNUKMKESA-N
• XLogP: 17.84
• TPSA: 661.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 76
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2698.98
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate?

The IUPAC name of 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate (CID 147691241) is 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate.

What is the SMILES notation for 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate?

The canonical SMILES for 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate is CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OC(C)OC(=O)C(CC(=O)COCOCC(COCOCC(=O)CC(CC(C)C)C(=O)OC(C)OC(=O)N(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCOCC(=O)CC(CC(C)C)C(=O)OC(C)OC(=O)N(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCOCC(=O)CC(CC(C)C)C(=O)OC(C)OC(=O)N(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CC(C)C.

What is the InChIKey of 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate?

The InChIKey is GRACSQMEVHTZIJ-UFNUKMKESA-N. The full InChI is InChI=1S/C137H176F4N16O36/c1-25-154(41-37-142-125(166)117-77(13)113(146-81(117)17)57-105-101-53-93(138)29-33-109(101)150-121(105)162)133(174)190-85(21)186-129(170)89(45-73(5)6)49-97(158)61-178-69-182-65-137(66-183-70-179-62-98(159)50-90(46-74(7)8)130(171)187-86(22)191-134(175)155(26-2)42-38-143-126(167)118-78(14)114(147-82(118)18)58-106-102-54-94(139)30-34-110(102)151-122(106)163,67-184-71-180-63-99(160)51-91(47-75(9)10)131(172)188-87(23)192-135(176)156(27-3)43-39-144-127(168)119-79(15)115(148-83(119)19)59-107-103-55-95(140)31-35-111(103)152-123(107)164)68-185-72-181-64-100(161)52-92(48-76(11)12)132(173)189-88(24)193-136(177)157(28-4)44-40-145-128(169)120-80(16)116(149-84(120)20)60-108-104-56-96(141)32-36-112(104)153-124(108)165/h29-36,53-60,73-76,85-92,146-149H,25-28,37-52,61-72H2,1-24H3,(H,142,166)(H,143,167)(H,144,168)(H,145,169)(H,150,162)(H,151,163)(H,152,164)(H,153,165)/b105-57-,106-58-,107-59-,108-60-.

What are the key properties of 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate?

1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate has a molecular weight of 2698.98 g/mol, XLogP of 17.84, 76 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethyl 5-[[3-[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxy]-2,2-bis[[4-[1-[ethyl-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl]carbamoyl]oxyethoxycarbonyl]-6-methyl-2-oxoheptoxy]methoxymethyl]propoxy]methoxy]-2-(2-methylpropyl)-4-oxopentanoate is sourced from PubChem (CID 147691241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).