(8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene

C37H36BrF2N5O9 — CID 144617444

About (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene

(8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene (PubChem CID 144617444) has the molecular formula C37H36BrF2N5O9 and a molecular weight of 812.62 g/mol. Its IUPAC name is (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene.

Molecular Properties

• Compound Name: (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene
• PubChem CID: 144617444
• Molecular Formula: C37H36BrF2N5O9
• Molecular Weight: 812.62 g/mol
• Exact Mass: 811.17
• IUPAC Name: (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene
• SMILES: C=CC(=C)[N+](=O)[O-].CC.Nc1ccc(COC(=O)NCC(F)(F)CCC(=O)OC2C(=O)OCc3c2cc2n(c3=O)Cc3cc4c(Br)cccc4nc3-2)cc1
• InChI: InChI=1S/C31H25BrF2N4O7.C4H5NO2.C2H6/c32-22-2-1-3-23-20(22)10-17-12-38-24(26(17)37-23)11-19-21(28(38)40)14-43-29(41)27(19)45-25(39)8-9-31(33,34)15-36-30(42)44-13-16-4-6-18(35)7-5-16;1-3-4(2)5(6)7;1-2/h1-7,10-11,27H,8-9,12-15,35H2,(H,36,42);3H,1-2H2;1-2H3
• InChIKey: XVKWYFDUXFIUPM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 194.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.62
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene?

The IUPAC name of (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene (CID 144617444) is (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene.

What is the SMILES notation for (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene?

The canonical SMILES for (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene is C=CC(=C)[N+](=O)[O-].CC.Nc1ccc(COC(=O)NCC(F)(F)CCC(=O)OC2C(=O)OCc3c2cc2n(c3=O)Cc3cc4c(Br)cccc4nc3-2)cc1.

What is the InChIKey of (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene?

The InChIKey is XVKWYFDUXFIUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrF2N4O7.C4H5NO2.C2H6/c32-22-2-1-3-23-20(22)10-17-12-38-24(26(17)37-23)11-19-21(28(38)40)14-43-29(41)27(19)45-25(39)8-9-31(33,34)15-36-30(42)44-13-16-4-6-18(35)7-5-16;1-3-4(2)5(6)7;1-2/h1-7,10-11,27H,8-9,12-15,35H2,(H,36,42);3H,1-2H2;1-2H3.

What are the key properties of (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene?

(8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene has a molecular weight of 812.62 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8-bromo-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) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene is sourced from PubChem (CID 144617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).