[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate

C50H54FN10O17P — CID 176799754

About [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate

[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate (PubChem CID 176799754) has the molecular formula C50H54FN10O17P and a molecular weight of 1117.01 g/mol. Its IUPAC name is [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate
• PubChem CID: 176799754
• Molecular Formula: C50H54FN10O17P
• Molecular Weight: 1117.01 g/mol
• Exact Mass: 1116.34
• IUPAC Name: [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CNCOP(=O)(O)O)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C50H54FN10O17P/c1-3-50(72)30-14-35-45-28(20-60(35)48(70)29(30)21-77-49(50)71)44-32(10-9-27-25(2)31(51)15-33(59-45)43(27)44)57-40(65)22-76-24-56-38(63)18-54-46(68)34(13-26-7-5-4-6-8-26)58-39(64)19-53-37(62)17-55-47(69)36(16-52-23-78-79(73,74)75)61-41(66)11-12-42(61)67/h4-8,11-12,14-15,32,34,36,52,72H,3,9-10,13,16-24H2,1-2H3,(H,53,62)(H,54,68)(H,55,69)(H,56,63)(H,57,65)(H,58,64)(H2,73,74,75)/t32-,34-,36-,50-/m0/s1
• InChIKey: FHFMDQQRLVCIJK-LXRXXBQBSA-N
• XLogP: -2.25
• TPSA: 381.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.01
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate?

The IUPAC name of [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate (CID 176799754) is [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate.

What is the SMILES notation for [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate?

The canonical SMILES for [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CNCOP(=O)(O)O)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate?

The InChIKey is FHFMDQQRLVCIJK-LXRXXBQBSA-N. The full InChI is InChI=1S/C50H54FN10O17P/c1-3-50(72)30-14-35-45-28(20-60(35)48(70)29(30)21-77-49(50)71)44-32(10-9-27-25(2)31(51)15-33(59-45)43(27)44)57-40(65)22-76-24-56-38(63)18-54-46(68)34(13-26-7-5-4-6-8-26)58-39(64)19-53-37(62)17-55-47(69)36(16-52-23-78-79(73,74)75)61-41(66)11-12-42(61)67/h4-8,11-12,14-15,32,34,36,52,72H,3,9-10,13,16-24H2,1-2H3,(H,53,62)(H,54,68)(H,55,69)(H,56,63)(H,57,65)(H,58,64)(H2,73,74,75)/t32-,34-,36-,50-/m0/s1.

What are the key properties of [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate?

[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate has a molecular weight of 1117.01 g/mol, XLogP of -2.25, 23 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 176799754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).