[4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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

C77H104N8O22S — CID 162150292

About [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 162150292) has the molecular formula C77H104N8O22S and a molecular weight of 1525.78 g/mol. Its IUPAC name is [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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: 162150292
• Molecular Formula: C77H104N8O22S
• Molecular Weight: 1525.78 g/mol
• Exact Mass: 1524.70
• IUPAC Name: [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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)CCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CCC(=O)C3CCC(CN4C(=O)CC(SC)C4=O)CC3)nn2)cc1
• InChI: InChI=1S/C77H104N8O22S/c1-4-61-62-42-58(86)20-21-66(62)80-71-63(61)47-84-67(71)43-65-64(73(84)92)51-105-75(94)77(65,5-2)107-76(95)106-48-53-13-17-56(18-14-53)79-72(91)55(9-6-7-23-78)41-60(88)50-104-49-59(87)10-8-25-96-27-29-98-31-33-100-35-37-102-39-40-103-38-36-101-34-32-99-30-28-97-26-24-83-46-57(81-82-83)19-22-68(89)54-15-11-52(12-16-54)45-85-70(90)44-69(108-3)74(85)93/h13-14,17-18,20-21,42-43,46,52,54-55,69,86H,4-12,15-16,19,22-41,44-45,47-51,78H2,1-3H3,(H,79,91)/t52?,54?,55-,69?,77+/m1/s1
• InChIKey: RIBQIVSFFZMMMH-XOTQNXHMSA-N
• XLogP: 6.94
• TPSA: 374.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.78
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 162150292) is [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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)CCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CCC(=O)C3CCC(CN4C(=O)CC(SC)C4=O)CC3)nn2)cc1.

What is the InChIKey of [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 RIBQIVSFFZMMMH-XOTQNXHMSA-N. The full InChI is InChI=1S/C77H104N8O22S/c1-4-61-62-42-58(86)20-21-66(62)80-71-63(61)47-84-67(71)43-65-64(73(84)92)51-105-75(94)77(65,5-2)107-76(95)106-48-53-13-17-56(18-14-53)79-72(91)55(9-6-7-23-78)41-60(88)50-104-49-59(87)10-8-25-96-27-29-98-31-33-100-35-37-102-39-40-103-38-36-101-34-32-99-30-28-97-26-24-83-46-57(81-82-83)19-22-68(89)54-15-11-52(12-16-54)45-85-70(90)44-69(108-3)74(85)93/h13-14,17-18,20-21,42-43,46,52,54-55,69,86H,4-12,15-16,19,22-41,44-45,47-51,78H2,1-3H3,(H,79,91)/t52?,54?,55-,69?,77+/m1/s1.

What are the key properties of [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 1525.78 g/mol, XLogP of 6.94, 52 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-6-amino-2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-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 162150292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).