[8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

C50H50FN7O9 — CID 177345860

About [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

[8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 177345860) has the molecular formula C50H50FN7O9 and a molecular weight of 911.99 g/mol. Its IUPAC name is [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

Molecular Properties

• Compound Name: [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• PubChem CID: 177345860
• Molecular Formula: C50H50FN7O9
• Molecular Weight: 911.99 g/mol
• Exact Mass: 911.37
• IUPAC Name: [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• SMILES: [H]/N=C(\c1ccc(O)c(C(C)C)c1)N(C(N)=O)c1ccc(C(=O)N2C3CCC2CC(OC(=O)N[C@H]2CCc4c(C)c(F)cc5nc6c(c2c45)Cn2c-6cc4c(c2=O)COC(=O)[C@]4(O)CC)C3)cc1
• InChI: InChI=1S/C50H50FN7O9/c1-5-50(65)35-19-39-43-33(21-56(39)46(61)34(35)22-66-47(50)62)42-37(14-13-31-24(4)36(51)20-38(54-43)41(31)42)55-49(64)67-30-17-28-11-12-29(18-30)57(28)45(60)25-6-9-27(10-7-25)58(48(53)63)44(52)26-8-15-40(59)32(16-26)23(2)3/h6-10,15-16,19-20,23,28-30,37,52,59,65H,5,11-14,17-18,21-22H2,1-4H3,(H2,53,63)(H,55,64)/b52-44+/t28?,29?,30?,37-,50-/m0/s1
• InChIKey: WJBMNMHWBXWVKY-LXLOQFCWSA-N
• XLogP: 6.82
• TPSA: 230.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.99
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The IUPAC name of [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 177345860) is [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

What is the SMILES notation for [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The canonical SMILES for [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is [H]/N=C(\c1ccc(O)c(C(C)C)c1)N(C(N)=O)c1ccc(C(=O)N2C3CCC2CC(OC(=O)N[C@H]2CCc4c(C)c(F)cc5nc6c(c2c45)Cn2c-6cc4c(c2=O)COC(=O)[C@]4(O)CC)C3)cc1.

What is the InChIKey of [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The InChIKey is WJBMNMHWBXWVKY-LXLOQFCWSA-N. The full InChI is InChI=1S/C50H50FN7O9/c1-5-50(65)35-19-39-43-33(21-56(39)46(61)34(35)22-66-47(50)62)42-37(14-13-31-24(4)36(51)20-38(54-43)41(31)42)55-49(64)67-30-17-28-11-12-29(18-30)57(28)45(60)25-6-9-27(10-7-25)58(48(53)63)44(52)26-8-15-40(59)32(16-26)23(2)3/h6-10,15-16,19-20,23,28-30,37,52,59,65H,5,11-14,17-18,21-22H2,1-4H3,(H2,53,63)(H,55,64)/b52-44+/t28?,29?,30?,37-,50-/m0/s1.

What are the key properties of [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

[8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 911.99 g/mol, XLogP of 6.82, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-[carbamoyl-(4-hydroxy-3-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 177345860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).