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

C65H78N10O14S2 — CID 158335594

About [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 158335594) has the molecular formula C65H78N10O14S2 and a molecular weight of 1287.53 g/mol. Its IUPAC name is [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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: 158335594
• Molecular Formula: C65H78N10O14S2
• Molecular Weight: 1287.53 g/mol
• Exact Mass: 1286.51
• IUPAC Name: [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCn3cc(CCC(=O)CCCC#Cc4cnc(SC)nc4)nn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C65H78N10O14S2/c1-6-65(56-34-58-59-54(38-74(58)61(80)55(56)42-87-62(65)81)52(53-19-10-11-20-57(53)70-59)27-29-75(43(2)3)91(5,83)84)89-64(82)88-39-44-21-23-47(24-22-44)69-60(79)46(16-12-13-28-66)33-51(78)41-86-40-50(77)18-14-31-85-32-30-73-37-48(71-72-73)25-26-49(76)17-9-7-8-15-45-35-67-63(90-4)68-36-45/h10-11,19-24,34-37,43,46H,6-7,9,12-14,16-18,25-33,38-42,66H2,1-5H3,(H,69,79)/t46-,65+/m1/s1
• InChIKey: WUJFSJDCAXYMFB-ABLOSQJOSA-N
• XLogP: 7.21
• TPSA: 315.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.53
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 158335594) is [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)CC(=O)COCC(=O)CCCOCCn3cc(CCC(=O)CCCC#Cc4cnc(SC)nc4)nn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O.

What is the InChIKey of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 WUJFSJDCAXYMFB-ABLOSQJOSA-N. The full InChI is InChI=1S/C65H78N10O14S2/c1-6-65(56-34-58-59-54(38-74(58)61(80)55(56)42-87-62(65)81)52(53-19-10-11-20-57(53)70-59)27-29-75(43(2)3)91(5,83)84)89-64(82)88-39-44-21-23-47(24-22-44)69-60(79)46(16-12-13-28-66)33-51(78)41-86-40-50(77)18-14-31-85-32-30-73-37-48(71-72-73)25-26-49(76)17-9-7-8-15-45-35-67-63(90-4)68-36-45/h10-11,19-24,34-37,43,46H,6-7,9,12-14,16-18,25-33,38-42,66H2,1-5H3,(H,69,79)/t46-,65+/m1/s1.

What are the key properties of [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 1287.53 g/mol, XLogP of 7.21, 35 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-6-amino-2-[3-[5-[2-[4-[8-(2-methylsulfanylpyrimidin-5-yl)-3-oxooct-7-ynyl]triazol-1-yl]ethoxy]-2-oxopentoxy]-2-oxopropyl]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-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 158335594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).