tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate

C39H47N3O11 — CID 123990099

About tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate

tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate (PubChem CID 123990099) has the molecular formula C39H47N3O11 and a molecular weight of 733.81 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate
• PubChem CID: 123990099
• Molecular Formula: C39H47N3O11
• Molecular Weight: 733.81 g/mol
• Exact Mass: 733.32
• IUPAC Name: tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate
• SMILES: CCCCC(NC(=O)CCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)OC(C)(C)C)cc1c2CC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H47N3O11/c1-9-11-12-28(35(46)52-38(3,4)5)40-30(43)15-16-31(44)51-33-24-18-29-32-25(19-42(29)34(45)26(24)20-49-36(33)47)22(10-2)23-17-21(13-14-27(23)41-32)50-37(48)53-39(6,7)8/h13-14,17-18,28,33H,9-12,15-16,19-20H2,1-8H3,(H,40,43)
• InChIKey: PNUAHLDANDZOAB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 178.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.81
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate?

The IUPAC name of tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate (CID 123990099) is tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate is CCCCC(NC(=O)CCC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)OC(C)(C)C)cc1c2CC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate?

The InChIKey is PNUAHLDANDZOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O11/c1-9-11-12-28(35(46)52-38(3,4)5)40-30(43)15-16-31(44)51-33-24-18-29-32-25(19-42(29)34(45)26(24)20-49-36(33)47)22(10-2)23-17-21(13-14-27(23)41-32)50-37(48)53-39(6,7)8/h13-14,17-18,28,33H,9-12,15-16,19-20H2,1-8H3,(H,40,43).

What are the key properties of tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate?

tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate has a molecular weight of 733.81 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]oxy]-4-oxobutanoyl]amino]hexanoate is sourced from PubChem (CID 123990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).