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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide

C56H57FN8O13 — CID 170288858

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-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]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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide (PubChem CID 170288858) has the molecular formula C56H57FN8O13 and a molecular weight of 1069.11 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-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]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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
• PubChem CID: 170288858
• Molecular Formula: C56H57FN8O13
• Molecular Weight: 1069.11 g/mol
• Exact Mass: 1068.40
• 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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)C=CC2=O)cc1)CC3
• InChI: InChI=1S/C56H57FN8O13/c1-3-56(75)38-23-42-52-36(28-64(42)54(73)37(38)29-78-55(56)74)51-43(17-16-35-31(2)39(57)24-40(63-52)50(35)51)77-21-20-76-30-61-46(68)26-60-53(72)41(22-33-8-5-4-6-9-33)62-47(69)27-59-45(67)25-58-44(66)11-7-10-32-12-14-34(15-13-32)65-48(70)18-19-49(65)71/h4-6,8-9,12-15,18-19,23-24,41,43,75H,3,7,10-11,16-17,20-22,25-30H2,1-2H3,(H,58,66)(H,59,67)(H,60,72)(H,61,68)(H,62,69)/t41-,43-,56-/m0/s1
• InChIKey: HMNSSQXDQURSAS-YXVKGILWSA-N
• XLogP: 2.15
• TPSA: 282.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.11
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-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]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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide (CID 170288858) 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-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]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-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]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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCc1ccc(N2C(=O)C=CC2=O)cc1)CC3.

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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The InChIKey is HMNSSQXDQURSAS-YXVKGILWSA-N. The full InChI is InChI=1S/C56H57FN8O13/c1-3-56(75)38-23-42-52-36(28-64(42)54(73)37(38)29-78-55(56)74)51-43(17-16-35-31(2)39(57)24-40(63-52)50(35)51)77-21-20-76-30-61-46(68)26-60-53(72)41(22-33-8-5-4-6-9-33)62-47(69)27-59-45(67)25-58-44(66)11-7-10-32-12-14-34(15-13-32)65-48(70)18-19-49(65)71/h4-6,8-9,12-15,18-19,23-24,41,43,75H,3,7,10-11,16-17,20-22,25-30H2,1-2H3,(H,58,66)(H,59,67)(H,60,72)(H,61,68)(H,62,69)/t41-,43-,56-/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-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]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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide has a molecular weight of 1069.11 g/mol, XLogP of 2.15, 22 rotatable bonds, 6 hydrogen bond donors, and 15 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-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]oxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 170288858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).