[4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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

C62H71N9O14S — CID 158916091

About [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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 158916091) has the molecular formula C62H71N9O14S and a molecular weight of 1198.37 g/mol. Its IUPAC name is [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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: 158916091
• Molecular Formula: C62H71N9O14S
• Molecular Weight: 1198.37 g/mol
• Exact Mass: 1197.48
• IUPAC Name: [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCn2cc(CCC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1
• InChI: InChI=1S/C62H71N9O14S/c1-5-49-50-29-40(3)17-24-54(50)67-56-51(49)35-71-55(56)31-53-52(58(71)76)39-83-59(77)62(53,6-2)85-61(78)84-36-41-18-20-44(21-19-41)66-57(75)43(14-10-11-25-63)30-48(74)38-82-37-47(73)16-12-27-81-28-26-70-34-45(68-69-70)22-23-46(72)15-9-7-8-13-42-32-64-60(65-33-42)86(4,79)80/h17-21,24,29,31-34,43H,5-7,9-12,14-16,22-23,25-28,30,35-39,63H2,1-4H3,(H,66,75)/t43-,62+/m1/s1
• InChIKey: MCTKJWGSQYAYLJ-BGOMYFRYSA-N
• XLogP: 6.55
• TPSA: 312.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.37
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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 158916091) is [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCn2cc(CCC(=O)CCCC#Cc3cnc(S(C)(=O)=O)nc3)nn2)cc1.

What is the InChIKey of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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 MCTKJWGSQYAYLJ-BGOMYFRYSA-N. The full InChI is InChI=1S/C62H71N9O14S/c1-5-49-50-29-40(3)17-24-54(50)67-56-51(49)35-71-55(56)31-53-52(58(71)76)39-83-59(77)62(53,6-2)85-61(78)84-36-41-18-20-44(21-19-41)66-57(75)43(14-10-11-25-63)30-48(74)38-82-37-47(73)16-12-27-81-28-26-70-34-45(68-69-70)22-23-46(72)15-9-7-8-13-42-32-64-60(65-33-42)86(4,79)80/h17-21,24,29,31-34,43H,5-7,9-12,14-16,22-23,25-28,30,35-39,63H2,1-4H3,(H,66,75)/t43-,62+/m1/s1.

What are the key properties of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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 1198.37 g/mol, XLogP of 6.55, 31 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfonylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-methyl-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 158916091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).