2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide

C55H55FN8O13 — CID 170751690

About 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide

2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 170751690) has the molecular formula C55H55FN8O13 and a molecular weight of 1055.09 g/mol. Its IUPAC name is 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 170751690
• Molecular Formula: C55H55FN8O13
• Molecular Weight: 1055.09 g/mol
• Exact Mass: 1054.39
• IUPAC Name: 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1)Cn1c-3cc2c(c1=O)COC(=O)C2O
• InChI: InChI=1S/C55H55FN8O13/c1-30-34-16-17-55(2,49-36-26-63-41(50(36)62-39(48(34)49)22-38(30)56)21-35-37(53(63)73)27-77-54(74)51(35)71)28-75-18-19-76-29-60-44(67)24-59-52(72)40(20-32-6-4-3-5-7-32)61-45(68)25-58-43(66)23-57-42(65)13-10-31-8-11-33(12-9-31)64-46(69)14-15-47(64)70/h3-9,11-12,14-15,21-22,40,51,71H,10,13,16-20,23-29H2,1-2H3,(H,57,65)(H,58,66)(H,59,72)(H,60,67)(H,61,68)/t40?,51?,55-/m0/s1
• InChIKey: ACYOANZFCSLORA-HYGLAPRJSA-N
• XLogP: 1.41
• TPSA: 282.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.09
LogP ≤ 5	1.41
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 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide (CID 170751690) is 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide is Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1)Cn1c-3cc2c(c1=O)COC(=O)C2O.

What is the InChIKey of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is ACYOANZFCSLORA-HYGLAPRJSA-N. The full InChI is InChI=1S/C55H55FN8O13/c1-30-34-16-17-55(2,49-36-26-63-41(50(36)62-39(48(34)49)22-38(30)56)21-35-37(53(63)73)27-77-54(74)51(35)71)28-75-18-19-76-29-60-44(67)24-59-52(72)40(20-32-6-4-3-5-7-32)61-45(68)25-58-43(66)23-57-42(65)13-10-31-8-11-33(12-9-31)64-46(69)14-15-47(64)70/h3-9,11-12,14-15,21-22,40,51,71H,10,13,16-20,23-29H2,1-2H3,(H,57,65)(H,58,66)(H,59,72)(H,60,67)(H,61,68)/t40?,51?,55-/m0/s1.

What are the key properties of 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 1055.09 g/mol, XLogP of 1.41, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 170751690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).