[(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate

C34H30N4O11 — CID 155257836

About [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate

[(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate (PubChem CID 155257836) has the molecular formula C34H30N4O11 and a molecular weight of 670.63 g/mol. Its IUPAC name is [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate
• PubChem CID: 155257836
• Molecular Formula: C34H30N4O11
• Molecular Weight: 670.63 g/mol
• Exact Mass: 670.19
• IUPAC Name: [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC=O)cc1
• InChI: InChI=1S/C34H30N4O11/c1-2-21-22-11-20(40)7-8-26(22)37-30-24(21)14-38-27(30)12-23-25(32(38)43)16-47-33(44)31(23)49-34(45)48-15-18-3-5-19(6-4-18)36-28(41)13-35-29(42)17-46-10-9-39/h3-9,11-12,31,40H,2,10,13-17H2,1H3,(H,35,42)(H,36,41)/t31-/m0/s1
• InChIKey: VHIUVQWGMFBWFE-HKBQPEDESA-N
• XLogP: 2.41
• TPSA: 201.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.63
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate?

The IUPAC name of [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate (CID 155257836) is [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate.

What is the SMILES notation for [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate?

The canonical SMILES for [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)OCc1ccc(NC(=O)CNC(=O)COCC=O)cc1.

What is the InChIKey of [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate?

The InChIKey is VHIUVQWGMFBWFE-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30N4O11/c1-2-21-22-11-20(40)7-8-26(22)37-30-24(21)14-38-27(30)12-23-25(32(38)43)16-47-33(44)31(23)49-34(45)48-15-18-3-5-19(6-4-18)36-28(41)13-35-29(42)17-46-10-9-39/h3-9,11-12,31,40H,2,10,13-17H2,1H3,(H,35,42)(H,36,41)/t31-/m0/s1.

What are the key properties of [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate?

[(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate has a molecular weight of 670.63 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-ethyl-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] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 155257836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).