4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide

C57H59FN8O12 — CID 170288452

About 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide

4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide (PubChem CID 170288452) has the molecular formula C57H59FN8O12 and a molecular weight of 1067.14 g/mol. Its IUPAC name is 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
• PubChem CID: 170288452
• Molecular Formula: C57H59FN8O12
• Molecular Weight: 1067.14 g/mol
• Exact Mass: 1066.42
• IUPAC Name: 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
• SMILES: C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](OCCOCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCCc2ccc(N3C(=O)C=CC3=O)cc2)CC4)[C@@]1(O)CC
• InChI: InChI=1S/C57H59FN8O12/c1-4-57(75)33(3)78-30-39-40(57)24-44-54-38(29-65(44)56(39)74)53-45(18-17-37-32(2)41(58)25-42(64-54)52(37)53)77-22-21-76-31-62-48(69)27-61-55(73)43(23-35-9-6-5-7-10-35)63-49(70)28-60-47(68)26-59-46(67)12-8-11-34-13-15-36(16-14-34)66-50(71)19-20-51(66)72/h5-7,9-10,13-16,19-20,24-25,43,45,75H,3-4,8,11-12,17-18,21-23,26-31H2,1-2H3,(H,59,67)(H,60,68)(H,61,73)(H,62,69)(H,63,70)/t43-,45-,57+/m0/s1
• InChIKey: QDCATPZUKBEYBK-FHJGCUBPSA-N
• XLogP: 3.14
• TPSA: 265.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.14
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The IUPAC name of 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide (CID 170288452) is 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide.

What is the SMILES notation for 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The canonical SMILES for 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3cc(F)c(C)c4c3c2[C@@H](OCCOCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCCc2ccc(N3C(=O)C=CC3=O)cc2)CC4)[C@@]1(O)CC.

What is the InChIKey of 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The InChIKey is QDCATPZUKBEYBK-FHJGCUBPSA-N. The full InChI is InChI=1S/C57H59FN8O12/c1-4-57(75)33(3)78-30-39-40(57)24-44-54-38(29-65(44)56(39)74)53-45(18-17-37-32(2)41(58)25-42(64-54)52(37)53)77-22-21-76-31-62-48(69)27-61-55(73)43(23-35-9-6-5-7-10-35)63-49(70)28-60-47(68)26-59-46(67)12-8-11-34-13-15-36(16-14-34)66-50(71)19-20-51(66)72/h5-7,9-10,13-16,19-20,24-25,43,45,75H,3-4,8,11-12,17-18,21-23,26-31H2,1-2H3,(H,59,67)(H,60,68)(H,61,73)(H,62,69)(H,63,70)/t43-,45-,57+/m0/s1.

What are the key properties of 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide?

4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide has a molecular weight of 1067.14 g/mol, XLogP of 3.14, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]-N-[2-[[2-[[(2S)-1-[[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-9-methylidene-5-oxo-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 170288452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).