[4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium

C59H75FN11O16S+ — CID 170072014

About [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium

[4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium (PubChem CID 170072014) has the molecular formula C59H75FN11O16S+ and a molecular weight of 1245.37 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium
• PubChem CID: 170072014
• Molecular Formula: C59H75FN11O16S+
• Molecular Weight: 1245.37 g/mol
• Exact Mass: 1244.51
• IUPAC Name: [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([N+](C)(C)Cc2ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCN(CCN3C(=O)C=CC3=O)S(=O)(=O)CCOCCOC)cc2)CC1
• InChI: InChI=1S/C59H74FN11O16S/c1-7-59(81)44-27-47-55-42(33-70(47)57(79)43(44)35-87-58(59)80)41(40-26-48(85-6)45(60)28-46(40)66-55)32-67-17-14-39(15-18-67)71(3,4)34-37-8-10-38(11-9-37)65-56(78)36(2)64-52(75)31-63-51(74)30-62-50(73)29-61-49(72)16-19-68(20-21-69-53(76)12-13-54(69)77)88(82,83)25-24-86-23-22-84-5/h8-13,26-28,36,39,81H,7,14-25,29-35H2,1-6H3,(H4-,61,62,63,64,65,72,73,74,75,78)/p+1/t36-,59-/m0/s1
• InChIKey: WGEDNIVGZYBJJB-ZLGDZTFMSA-O
• XLogP: -0.13
• TPSA: 332.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.37
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium?

The IUPAC name of [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium (CID 170072014) is [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium.

What is the SMILES notation for [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium?

The canonical SMILES for [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([N+](C)(C)Cc2ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CCN(CCN3C(=O)C=CC3=O)S(=O)(=O)CCOCCOC)cc2)CC1.

What is the InChIKey of [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium?

The InChIKey is WGEDNIVGZYBJJB-ZLGDZTFMSA-O. The full InChI is InChI=1S/C59H74FN11O16S/c1-7-59(81)44-27-47-55-42(33-70(47)57(79)43(44)35-87-58(59)80)41(40-26-48(85-6)45(60)28-46(40)66-55)32-67-17-14-39(15-18-67)71(3,4)34-37-8-10-38(11-9-37)65-56(78)36(2)64-52(75)31-63-51(74)30-62-50(73)29-61-49(72)16-19-68(20-21-69-53(76)12-13-54(69)77)88(82,83)25-24-86-23-22-84-5/h8-13,26-28,36,39,81H,7,14-25,29-35H2,1-6H3,(H4-,61,62,63,64,65,72,73,74,75,78)/p+1/t36-,59-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium?

[4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium has a molecular weight of 1245.37 g/mol, XLogP of -0.13, 29 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[2-(2-methoxyethoxy)ethylsulfonyl]amino]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl-[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]piperidin-4-yl]-dimethylazanium is sourced from PubChem (CID 170072014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).