(7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid

C64H78Cl2N8O15 — CID 143418899

About (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid

(7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid (PubChem CID 143418899) has the molecular formula C64H78Cl2N8O15 and a molecular weight of 1270.27 g/mol. Its IUPAC name is (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
• PubChem CID: 143418899
• Molecular Formula: C64H78Cl2N8O15
• Molecular Weight: 1270.27 g/mol
• Exact Mass: 1268.50
• IUPAC Name: (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)OCC(C)(C)OC(=O)NC2CCCCC/C=C\C3CC3(C(=O)O)NC(=O)C3CC4(CC(c5cccc(Cl)c5)=NO4)CN3C2=O)NC(=O)C2CC3(CC(c4cc(Cl)c5c(c4)CCO5)=NO3)CN2C1=O
• InChI: InChI=1S/C64H78Cl2N8O15/c1-59(2,3)86-57(82)67-44-21-14-11-7-9-13-19-41-29-64(41,70-52(76)49-33-62(35-74(49)53(44)77)31-47(72-89-62)39-25-38-23-24-84-50(38)43(66)27-39)56(81)85-36-60(4,5)87-58(83)68-45-22-15-10-6-8-12-18-40-28-63(40,55(79)80)69-51(75)48-32-61(34-73(48)54(45)78)30-46(71-88-61)37-17-16-20-42(65)26-37/h12-13,16-20,25-27,40-41,44-45,48-49H,6-11,14-15,21-24,28-36H2,1-5H3,(H,67,82)(H,68,83)(H,69,75)(H,70,76)(H,79,80)/b18-12-,19-13-
• InChIKey: RDYYQXAABOVARX-BKHHGCLFSA-N
• XLogP: 7.74
• TPSA: 291.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.27
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?

The IUPAC name of (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid (CID 143418899) is (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid.

What is the SMILES notation for (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?

The canonical SMILES for (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid is CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)OCC(C)(C)OC(=O)NC2CCCCC/C=C\C3CC3(C(=O)O)NC(=O)C3CC4(CC(c5cccc(Cl)c5)=NO4)CN3C2=O)NC(=O)C2CC3(CC(c4cc(Cl)c5c(c4)CCO5)=NO3)CN2C1=O.

What is the InChIKey of (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?

The InChIKey is RDYYQXAABOVARX-BKHHGCLFSA-N. The full InChI is InChI=1S/C64H78Cl2N8O15/c1-59(2,3)86-57(82)67-44-21-14-11-7-9-13-19-41-29-64(41,70-52(76)49-33-62(35-74(49)53(44)77)31-47(72-89-62)39-25-38-23-24-84-50(38)43(66)27-39)56(81)85-36-60(4,5)87-58(83)68-45-22-15-10-6-8-12-18-40-28-63(40,55(79)80)69-51(75)48-32-61(34-73(48)54(45)78)30-46(71-88-61)37-17-16-20-42(65)26-37/h12-13,16-20,25-27,40-41,44-45,48-49H,6-11,14-15,21-24,28-36H2,1-5H3,(H,67,82)(H,68,83)(H,69,75)(H,70,76)(H,79,80)/b18-12-,19-13-.

What are the key properties of (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid?

(7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid has a molecular weight of 1270.27 g/mol, XLogP of 7.74, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-14-[[1-[(7Z)-3'-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carbonyl]oxy-2-methylpropan-2-yl]oxycarbonylamino]-3'-(3-chlorophenyl)-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-4H-1,2-oxazole]-4-carboxylic acid is sourced from PubChem (CID 143418899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).