[4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate

C59H67N13O15S2 — CID 155257841

About [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate

[4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate (PubChem CID 155257841) has the molecular formula C59H67N13O15S2 and a molecular weight of 1262.39 g/mol. Its IUPAC name is [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate
• PubChem CID: 155257841
• Molecular Formula: C59H67N13O15S2
• Molecular Weight: 1262.39 g/mol
• Exact Mass: 1261.43
• IUPAC Name: [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate
• SMILES: CC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC(=O)NC(C)(C)CCOCC(C)(C)Cn2cc(CNC(=O)c3coc(-c4cnc(=S)[nH]c4)n3)nn2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C59H67N13O15S2/c1-34(2)72(89(7,80)81)18-16-39-40-10-8-9-11-44(40)65-50-42(39)26-71-46(50)20-41-43(54(71)77)28-85-55(78)51(41)87-57(79)86-27-35-12-14-37(15-13-35)64-47(73)24-60-48(74)30-83-31-49(75)67-59(5,6)17-19-82-33-58(3,4)32-70-25-38(68-69-70)23-61-52(76)45-29-84-53(66-45)36-21-62-56(88)63-22-36/h8-15,20-22,25,29,34,51H,16-19,23-24,26-28,30-33H2,1-7H3,(H,60,74)(H,61,76)(H,64,73)(H,67,75)(H,62,63,88)/t51-/m0/s1
• InChIKey: XEEHGTGLJAVOED-XHIZWQFQSA-N
• XLogP: 4.82
• TPSA: 354.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.39
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate?

The IUPAC name of [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate (CID 155257841) is [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate.

What is the SMILES notation for [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate?

The canonical SMILES for [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate is CC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC(=O)NC(C)(C)CCOCC(C)(C)Cn2cc(CNC(=O)c3coc(-c4cnc(=S)[nH]c4)n3)nn2)cc1)S(C)(=O)=O.

What is the InChIKey of [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate?

The InChIKey is XEEHGTGLJAVOED-XHIZWQFQSA-N. The full InChI is InChI=1S/C59H67N13O15S2/c1-34(2)72(89(7,80)81)18-16-39-40-10-8-9-11-44(40)65-50-42(39)26-71-46(50)20-41-43(54(71)77)28-85-55(78)51(41)87-57(79)86-27-35-12-14-37(15-13-35)64-47(73)24-60-48(74)30-83-31-49(75)67-59(5,6)17-19-82-33-58(3,4)32-70-25-38(68-69-70)23-61-52(76)45-29-84-53(66-45)36-21-62-56(88)63-22-36/h8-15,20-22,25,29,34,51H,16-19,23-24,26-28,30-33H2,1-7H3,(H,60,74)(H,61,76)(H,64,73)(H,67,75)(H,62,63,88)/t51-/m0/s1.

What are the key properties of [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate?

[4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate has a molecular weight of 1262.39 g/mol, XLogP of 4.82, 27 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[2-[[4-[2,2-dimethyl-3-[4-[[[2-(2-sulfanylidene-1H-pyrimidin-5-yl)-1,3-oxazole-4-carbonyl]amino]methyl]triazol-1-yl]propoxy]-2-methylbutan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl [(19S)-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-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-19-yl] carbonate is sourced from PubChem (CID 155257841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).