[4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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

C60H63FN10O12 — CID 177345620

About [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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

[4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 177345620) has the molecular formula C60H63FN10O12 and a molecular weight of 1135.22 g/mol. Its IUPAC name is [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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: [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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: 177345620
• Molecular Formula: C60H63FN10O12
• Molecular Weight: 1135.22 g/mol
• Exact Mass: 1134.46
• IUPAC Name: [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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)OCc1ccc(NC(=O)C(CCCN)NC(=O)[C@@H](NC(=O)c2ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc2)C(C)C)cc1)CC3
• InChI: InChI=1S/C60H63FN10O12/c1-7-60(81)40-22-45-51-38(25-70(45)56(77)39(40)27-82-57(60)78)49-42(19-18-35-30(6)41(61)23-44(64-51)48(35)49)66-59(80)83-26-31-10-14-33(15-11-31)63-54(75)43(9-8-20-62)65-55(76)50(29(4)5)67-53(74)32-12-16-34(17-13-32)71-52(68-69-58(71)79)37-21-36(28(2)3)46(72)24-47(37)73/h10-17,21-24,28-29,42-43,50,72-73,81H,7-9,18-20,25-27,62H2,1-6H3,(H,63,75)(H,65,76)(H,66,80)(H,67,74)(H,69,79)/t42-,43?,50-,60-/m0/s1
• InChIKey: LJVVAABDYRWNER-DCJXSICFSA-N
• XLogP: 6.13
• TPSA: 324.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1135.22
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 177345620) is [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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)OCc1ccc(NC(=O)C(CCCN)NC(=O)[C@@H](NC(=O)c2ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc2)C(C)C)cc1)CC3.

What is the InChIKey of [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 LJVVAABDYRWNER-DCJXSICFSA-N. The full InChI is InChI=1S/C60H63FN10O12/c1-7-60(81)40-22-45-51-38(25-70(45)56(77)39(40)27-82-57(60)78)49-42(19-18-35-30(6)41(61)23-44(64-51)48(35)49)66-59(80)83-26-31-10-14-33(15-11-31)63-54(75)43(9-8-20-62)65-55(76)50(29(4)5)67-53(74)32-12-16-34(17-13-32)71-52(68-69-58(71)79)37-21-36(28(2)3)46(72)24-47(37)73/h10-17,21-24,28-29,42-43,50,72-73,81H,7-9,18-20,25-27,62H2,1-6H3,(H,63,75)(H,65,76)(H,66,80)(H,67,74)(H,69,79)/t42-,43?,50-,60-/m0/s1.

What are the key properties of [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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?

[4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 1135.22 g/mol, XLogP of 6.13, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-amino-2-[[(2S)-2-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 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 177345620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).