[1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate

C58H60FN9O9 — CID 177345643

About [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate

[1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate (PubChem CID 177345643) has the molecular formula C58H60FN9O9 and a molecular weight of 1046.17 g/mol. Its IUPAC name is [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate.

Molecular Properties

• Compound Name: [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate
• PubChem CID: 177345643
• Molecular Formula: C58H60FN9O9
• Molecular Weight: 1046.17 g/mol
• Exact Mass: 1045.45
• IUPAC Name: [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC1CCN(Cc2ccc(CN(C)Cc4ccc(-n5c(C(N)=O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)cc2)CC1)CC3
• InChI: InChI=1S/C58H60FN9O9/c1-6-58(75)42-22-46-51-40(28-67(46)55(72)41(42)29-76-56(58)73)50-44(16-15-37-31(4)43(59)23-45(61-51)49(37)50)62-57(74)77-36-17-19-66(20-18-36)27-34-9-7-32(8-10-34)25-65(5)26-33-11-13-35(14-12-33)68-53(63-64-54(68)52(60)71)39-21-38(30(2)3)47(69)24-48(39)70/h7-14,21-24,30,36,44,69-70,75H,6,15-20,25-29H2,1-5H3,(H2,60,71)(H,62,74)/t44-,58-/m0/s1
• InChIKey: QBRSZZILIPJRNX-FNANFNDGSA-N
• XLogP: 7.42
• TPSA: 240.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.17
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate?

The IUPAC name of [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate (CID 177345643) is [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate.

What is the SMILES notation for [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate?

The canonical SMILES for [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC1CCN(Cc2ccc(CN(C)Cc4ccc(-n5c(C(N)=O)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)cc2)CC1)CC3.

What is the InChIKey of [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate?

The InChIKey is QBRSZZILIPJRNX-FNANFNDGSA-N. The full InChI is InChI=1S/C58H60FN9O9/c1-6-58(75)42-22-46-51-40(28-67(46)55(72)41(42)29-76-56(58)73)50-44(16-15-37-31(4)43(59)23-45(61-51)49(37)50)62-57(74)77-36-17-19-66(20-18-36)27-34-9-7-32(8-10-34)25-65(5)26-33-11-13-35(14-12-33)68-53(63-64-54(68)52(60)71)39-21-38(30(2)3)47(69)24-48(39)70/h7-14,21-24,30,36,44,69-70,75H,6,15-20,25-29H2,1-5H3,(H2,60,71)(H,62,74)/t44-,58-/m0/s1.

What are the key properties of [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate?

[1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate has a molecular weight of 1046.17 g/mol, XLogP of 7.42, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl-methylamino]methyl]phenyl]methyl]piperidin-4-yl] N-[(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]carbamate is sourced from PubChem (CID 177345643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).