[4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate

C67H85FN10O17S — CID 167535496

About [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate

[4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate (PubChem CID 167535496) has the molecular formula C67H85FN10O17S and a molecular weight of 1353.53 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate
• PubChem CID: 167535496
• Molecular Formula: C67H85FN10O17S
• Molecular Weight: 1353.53 g/mol
• Exact Mass: 1352.58
• IUPAC Name: [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC2=C3c4c(cc(F)c(C)c4CC[C@@H]3NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCn4cc(CNC(=O)CCCCCN5C(=O)CC(C)C5=O)nn4)C(C)C)cc3)NC21
• InChI: InChI=1S/C67H85FN10O17S/c1-8-67(89)50-29-54-61-48(33-78(54)64(86)49(50)35-94-65(67)87)60-52(18-17-46-40(5)51(68)30-53(72-61)59(46)60)71-57(82)36-93-37-75(22-25-96(7,90)91)66(88)95-34-43-15-13-42(14-16-43)27-55(80)41(6)70-62(84)47(38(2)3)28-45(79)19-23-92-24-21-76-32-44(73-74-76)31-69-56(81)12-10-9-11-20-77-58(83)26-39(4)63(77)85/h13-16,29-30,32,38-39,41,47,52,61,72,89H,8-12,17-28,31,33-37H2,1-7H3,(H,69,81)(H,70,84)(H,71,82)/t39?,41-,47-,52-,61?,67-/m0/s1
• InChIKey: SUFOQAXOFLDFJE-QSZNUHIWSA-N
• XLogP: 4.09
• TPSA: 352.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate?

The IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate (CID 167535496) is [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC2=C3c4c(cc(F)c(C)c4CC[C@@H]3NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCn4cc(CNC(=O)CCCCCN5C(=O)CC(C)C5=O)nn4)C(C)C)cc3)NC21.

What is the InChIKey of [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate?

The InChIKey is SUFOQAXOFLDFJE-QSZNUHIWSA-N. The full InChI is InChI=1S/C67H85FN10O17S/c1-8-67(89)50-29-54-61-48(33-78(54)64(86)49(50)35-94-65(67)87)60-52(18-17-46-40(5)51(68)30-53(72-61)59(46)60)71-57(82)36-93-37-75(22-25-96(7,90)91)66(88)95-34-43-15-13-42(14-16-43)27-55(80)41(6)70-62(84)47(38(2)3)28-45(79)19-23-92-24-21-76-32-44(73-74-76)31-69-56(81)12-10-9-11-20-77-58(83)26-39(4)63(77)85/h13-16,29-30,32,38-39,41,47,52,61,72,89H,8-12,17-28,31,33-37H2,1-7H3,(H,69,81)(H,70,84)(H,71,82)/t39?,41-,47-,52-,61?,67-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate?

[4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate has a molecular weight of 1353.53 g/mol, XLogP of 4.09, 33 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-6-[2-[4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[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),12,16,18,20(24)-hexaen-23-yl]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate is sourced from PubChem (CID 167535496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).