tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate

C33H41N3O8 — CID 178153383

About tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate

tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate (PubChem CID 178153383) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate.

Molecular Properties

• Compound Name: tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate
• PubChem CID: 178153383
• Molecular Formula: C33H41N3O8
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate
• SMILES: CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3CC.COC(=O)CNC(C)C
• InChI: InChI=1S/C27H28N2O6.C6H13NO2/c1-6-15-18-10-14(34-26(32)35-27(3,4)5)8-9-21(18)28-23-19(15)12-29-22(23)11-17-16(7-2)25(31)33-13-20(17)24(29)30;1-5(2)7-4-6(8)9-3/h8-11,16H,6-7,12-13H2,1-5H3;5,7H,4H2,1-3H3
• InChIKey: IDQNEQXQGXERAF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate?

The IUPAC name of tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate (CID 178153383) is tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate.

What is the SMILES notation for tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate?

The canonical SMILES for tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3CC.COC(=O)CNC(C)C.

What is the InChIKey of tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate?

The InChIKey is IDQNEQXQGXERAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6.C6H13NO2/c1-6-15-18-10-14(34-26(32)35-27(3,4)5)8-9-21(18)28-23-19(15)12-29-22(23)11-17-16(7-2)25(31)33-13-20(17)24(29)30;1-5(2)7-4-6(8)9-3/h8-11,16H,6-7,12-13H2,1-5H3;5,7H,4H2,1-3H3.

What are the key properties of tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate?

tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate has a molecular weight of 607.70 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (10,19-diethyl-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-7-yl) carbonate;methyl 2-(propan-2-ylamino)acetate is sourced from PubChem (CID 178153383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).