6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C64H77F3N20O10 — CID 158387105

About 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 158387105) has the molecular formula C64H77F3N20O10 and a molecular weight of 1343.44 g/mol. Its IUPAC name is 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 158387105
• Molecular Formula: C64H77F3N20O10
• Molecular Weight: 1343.44 g/mol
• Exact Mass: 1342.61
• IUPAC Name: 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: [H]/N=C(/C/C(N)=N/CCN(CCCC(N)=N/C(=N/[H])N1CCN(c2c(F)cc3c(=O)ccn4c3c2OCC4C)CC1)CC/N=C(\N)N=C(N)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1
• InChI: InChI=1S/C64H77F3N20O10/c1-34-31-95-57-49-37(45(88)6-10-85(34)49)25-42(65)52(57)81-17-21-83(22-18-81)63(72)76-46(68)5-4-9-78(11-7-74-47(69)28-48(70)79-13-15-80(16-14-79)53-43(66)26-38-50-58(53)96-32-35(2)86(50)29-40(55(38)89)60(91)92)12-8-75-62(71)77-64(73)84-23-19-82(20-24-84)54-44(67)27-39-51-59(54)97-33-36(3)87(51)30-41(56(39)90)61(93)94/h6,10,25-27,29-30,34-36,70H,4-5,7-9,11-24,28,31-33H2,1-3H3,(H2,69,74)(H,91,92)(H,93,94)(H3,68,72,76)(H4,71,73,75,77)/b70-48-
• InChIKey: IJWBLDZCKDBNDD-AAOWHDFFSA-N
• XLogP: 2.80
• TPSA: 392.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.44
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 158387105) is 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is [H]/N=C(/C/C(N)=N/CCN(CCCC(N)=N/C(=N/[H])N1CCN(c2c(F)cc3c(=O)ccn4c3c2OCC4C)CC1)CC/N=C(\N)N=C(N)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1.

What is the InChIKey of 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is IJWBLDZCKDBNDD-AAOWHDFFSA-N. The full InChI is InChI=1S/C64H77F3N20O10/c1-34-31-95-57-49-37(45(88)6-10-85(34)49)25-42(65)52(57)81-17-21-83(22-18-81)63(72)76-46(68)5-4-9-78(11-7-74-47(69)28-48(70)79-13-15-80(16-14-79)53-43(66)26-38-50-58(53)96-32-35(2)86(50)29-40(55(38)89)60(91)92)12-8-75-62(71)77-64(73)84-23-19-82(20-24-84)54-44(67)27-39-51-59(54)97-33-36(3)87(51)30-41(56(39)90)61(93)94/h6,10,25-27,29-30,34-36,70H,4-5,7-9,11-24,28,31-33H2,1-3H3,(H2,69,74)(H,91,92)(H,93,94)(H3,68,72,76)(H4,71,73,75,77)/b70-48-.

What are the key properties of 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 1343.44 g/mol, XLogP of 2.80, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-amino-3-[2-[2-[[amino-[[amino-[4-(11-carboxy-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]ethyl-[4-amino-4-[4-(7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl)piperazine-1-carboximidoyl]iminobutyl]amino]ethylimino]propanimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 158387105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).