[4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate

C58H66N6O15S — CID 159154167

About [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate

[4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate (PubChem CID 159154167) has the molecular formula C58H66N6O15S and a molecular weight of 1119.26 g/mol. Its IUPAC name is [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
• PubChem CID: 159154167
• Molecular Formula: C58H66N6O15S
• Molecular Weight: 1119.26 g/mol
• Exact Mass: 1118.43
• IUPAC Name: [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCCC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1
• InChI: InChI=1S/C58H66N6O15S/c1-4-45-46-28-42(66)22-23-50(46)63-52-47(45)32-64-51(52)29-49-48(54(64)70)36-77-55(71)58(49,5-2)79-57(72)78-33-37-18-20-40(21-19-37)62-53(69)39(14-9-10-24-59)27-44(68)35-76-34-43(67)17-12-26-75-25-11-16-41(65)15-8-6-7-13-38-30-60-56(61-31-38)80(3,73)74/h18-23,28-31,39,66H,4-6,8-12,14-17,24-27,32-36,59H2,1-3H3,(H,62,69)/t39-,58+/m1/s1
• InChIKey: LKZBFJQOESSDGP-LDWNWYRKSA-N
• XLogP: 6.50
• TPSA: 301.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.26
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The IUPAC name of [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate (CID 159154167) is [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate.

What is the SMILES notation for [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The canonical SMILES for [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCCC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)cc1.

What is the InChIKey of [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

The InChIKey is LKZBFJQOESSDGP-LDWNWYRKSA-N. The full InChI is InChI=1S/C58H66N6O15S/c1-4-45-46-28-42(66)22-23-50(46)63-52-47(45)32-64-51(52)29-49-48(54(64)70)36-77-55(71)58(49,5-2)79-57(72)78-33-37-18-20-40(21-19-37)62-53(69)39(14-9-10-24-59)27-44(68)35-76-34-43(67)17-12-26-75-25-11-16-41(65)15-8-6-7-13-38-30-60-56(61-31-38)80(3,73)74/h18-23,28-31,39,66H,4-6,8-12,14-17,24-27,32-36,59H2,1-3H3,(H,62,69)/t39-,58+/m1/s1.

What are the key properties of [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate?

[4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate has a molecular weight of 1119.26 g/mol, XLogP of 6.50, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-6-amino-2-[3-[5-[9-(2-methylsulfonylpyrimidin-5-yl)-4-oxonon-8-ynoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate is sourced from PubChem (CID 159154167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).