[(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate

C34H38BrN3O7 — CID 90153470

About [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate

[(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 90153470) has the molecular formula C34H38BrN3O7 and a molecular weight of 680.60 g/mol. Its IUPAC name is [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
• PubChem CID: 90153470
• Molecular Formula: C34H38BrN3O7
• Molecular Weight: 680.60 g/mol
• Exact Mass: 679.19
• IUPAC Name: [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
• SMILES: CC[C@@]1(OC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
• InChI: InChI=1S/C34H38BrN3O7/c1-5-34(44-27(39)16-33(12-7-6-8-13-33)19-36-31(42)45-32(2,3)4)23-15-26-28-20(14-21-24(35)10-9-11-25(21)37-28)17-38(26)29(40)22(23)18-43-30(34)41/h9-11,14-15H,5-8,12-13,16-19H2,1-4H3,(H,36,42)/t34-/m0/s1
• InChIKey: UBHFBHYFZODJTI-UMSFTDKQSA-N
• XLogP: 6.26
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?

The IUPAC name of [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate (CID 90153470) is [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate.

What is the SMILES notation for [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?

The canonical SMILES for [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate is CC[C@@]1(OC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1.

What is the InChIKey of [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?

The InChIKey is UBHFBHYFZODJTI-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H38BrN3O7/c1-5-34(44-27(39)16-33(12-7-6-8-13-33)19-36-31(42)45-32(2,3)4)23-15-26-28-20(14-21-24(35)10-9-11-25(21)37-28)17-38(26)29(40)22(23)18-43-30(34)41/h9-11,14-15H,5-8,12-13,16-19H2,1-4H3,(H,36,42)/t34-/m0/s1.

What are the key properties of [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?

[(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 680.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-8-bromo-19-ethyl-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] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 90153470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).