2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate

C41H36FN6O11- — CID 162745260

About 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate

2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate (PubChem CID 162745260) has the molecular formula C41H36FN6O11- and a molecular weight of 807.77 g/mol. Its IUPAC name is 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate.

Molecular Properties

• Compound Name: 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate
• PubChem CID: 162745260
• Molecular Formula: C41H36FN6O11-
• Molecular Weight: 807.77 g/mol
• Exact Mass: 807.24
• IUPAC Name: 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc([O-])c(NC(=O)CNC(=O)CCN2C(=O)C=CC2=O)c1)CC3
• InChI: InChI=1S/C41H37FN6O11/c1-3-41(57)24-13-29-37-22(16-48(29)38(54)23(24)18-58-39(41)55)36-26(6-5-21-19(2)25(42)14-28(45-37)35(21)36)46-40(56)59-17-20-4-7-30(49)27(12-20)44-32(51)15-43-31(50)10-11-47-33(52)8-9-34(47)53/h4,7-9,12-14,26,49,57H,3,5-6,10-11,15-18H2,1-2H3,(H,43,50)(H,44,51)(H,46,56)/p-1/t26-,41-/m0/s1
• InChIKey: JBSGWMPPOIOPPT-VFPURHALSA-M
• XLogP: 1.88
• TPSA: 238.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.77
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate?

The IUPAC name of 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate (CID 162745260) is 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate.

What is the SMILES notation for 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate?

The canonical SMILES for 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc([O-])c(NC(=O)CNC(=O)CCN2C(=O)C=CC2=O)c1)CC3.

What is the InChIKey of 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate?

The InChIKey is JBSGWMPPOIOPPT-VFPURHALSA-M. The full InChI is InChI=1S/C41H37FN6O11/c1-3-41(57)24-13-29-37-22(16-48(29)38(54)23(24)18-58-39(41)55)36-26(6-5-21-19(2)25(42)14-28(45-37)35(21)36)46-40(56)59-17-20-4-7-30(49)27(12-20)44-32(51)15-43-31(50)10-11-47-33(52)8-9-34(47)53/h4,7-9,12-14,26,49,57H,3,5-6,10-11,15-18H2,1-2H3,(H,43,50)(H,44,51)(H,46,56)/p-1/t26-,41-/m0/s1.

What are the key properties of 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate?

2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate has a molecular weight of 807.77 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-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]carbamoyloxymethyl]phenolate is sourced from PubChem (CID 162745260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).