tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane

C36H44N4O10 — CID 178153312

About tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane

tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane (PubChem CID 178153312) has the molecular formula C36H44N4O10 and a molecular weight of 692.77 g/mol. Its IUPAC name is tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane
• PubChem CID: 178153312
• Molecular Formula: C36H44N4O10
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.31
• IUPAC Name: tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane
• SMILES: C=C(COc1ccc2nc3c(c(CNC(=O)CNC(=O)OC(C)(C)C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O)C(=O)OC(C)(C)C.CC
• InChI: InChI=1S/C34H38N4O10.C2H6/c1-17(30(42)47-33(2,3)4)15-45-18-8-9-24-19(10-18)21(12-35-26(39)13-36-32(44)48-34(5,6)7)22-14-38-25(27(22)37-24)11-20-23(29(38)41)16-46-31(43)28(20)40;1-2/h8-11,28,40H,1,12-16H2,2-7H3,(H,35,39)(H,36,44);1-2H3
• InChIKey: UHCQNUXUQTZAAY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 184.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane?

The IUPAC name of tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane (CID 178153312) is tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane.

What is the SMILES notation for tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane?

The canonical SMILES for tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane is C=C(COc1ccc2nc3c(c(CNC(=O)CNC(=O)OC(C)(C)C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O)C(=O)OC(C)(C)C.CC.

What is the InChIKey of tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane?

The InChIKey is UHCQNUXUQTZAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O10.C2H6/c1-17(30(42)47-33(2,3)4)15-45-18-8-9-24-19(10-18)21(12-35-26(39)13-36-32(44)48-34(5,6)7)22-14-38-25(27(22)37-24)11-20-23(29(38)41)16-46-31(43)28(20)40;1-2/h8-11,28,40H,1,12-16H2,2-7H3,(H,35,39)(H,36,44);1-2H3.

What are the key properties of tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane?

tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane has a molecular weight of 692.77 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[19-hydroxy-10-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]oxymethyl]prop-2-enoate;ethane is sourced from PubChem (CID 178153312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).