(3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide

C47H51F3N6O5 — CID 153345746

About (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide

(3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide (PubChem CID 153345746) has the molecular formula C47H51F3N6O5 and a molecular weight of 836.96 g/mol. Its IUPAC name is (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
• PubChem CID: 153345746
• Molecular Formula: C47H51F3N6O5
• Molecular Weight: 836.96 g/mol
• Exact Mass: 836.39
• IUPAC Name: (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide
• SMILES: CC(C)(CC(=O)CCCCc1nc2cc3c(cc2n1C1CCC1)C1CC1CC(F)O3)OC1CC(n2c(NC(=O)C[C@](C)(O)c3cccc(F)c3)nc3cc(F)c(C#N)cc32)C1
• InChI: InChI=1S/C47H51F3N6O5/c1-46(2,23-32(57)12-4-5-13-43-52-38-22-41-35(34-14-26(34)16-42(50)60-41)20-40(38)55(43)30-10-7-11-30)61-33-18-31(19-33)56-39-15-27(25-51)36(49)21-37(39)53-45(56)54-44(58)24-47(3,59)28-8-6-9-29(48)17-28/h6,8-9,15,17,20-22,26,30-31,33-34,42,59H,4-5,7,10-14,16,18-19,23-24H2,1-3H3,(H,53,54,58)/t26?,31?,33?,34?,42?,47-/m0/s1
• InChIKey: UAHMOIKBXUAGEI-MOASCHCVSA-N
• XLogP: 9.55
• TPSA: 144.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.96
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?

The IUPAC name of (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide (CID 153345746) is (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide.

What is the SMILES notation for (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?

The canonical SMILES for (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide is CC(C)(CC(=O)CCCCc1nc2cc3c(cc2n1C1CCC1)C1CC1CC(F)O3)OC1CC(n2c(NC(=O)C[C@](C)(O)c3cccc(F)c3)nc3cc(F)c(C#N)cc32)C1.

What is the InChIKey of (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?

The InChIKey is UAHMOIKBXUAGEI-MOASCHCVSA-N. The full InChI is InChI=1S/C47H51F3N6O5/c1-46(2,23-32(57)12-4-5-13-43-52-38-22-41-35(34-14-26(34)16-42(50)60-41)20-40(38)55(43)30-10-7-11-30)61-33-18-31(19-33)56-39-15-27(25-51)36(49)21-37(39)53-45(56)54-44(58)24-47(3,59)28-8-6-9-29(48)17-28/h6,8-9,15,17,20-22,26,30-31,33-34,42,59H,4-5,7,10-14,16,18-19,23-24H2,1-3H3,(H,53,54,58)/t26?,31?,33?,34?,42?,47-/m0/s1.

What are the key properties of (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide?

(3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 836.96 g/mol, XLogP of 9.55, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[6-cyano-1-[3-[8-(6-cyclobutyl-14-fluoro-15-oxa-4,6-diazatetracyclo[7.6.0.03,7.010,12]pentadeca-1,3(7),4,8-tetraen-5-yl)-2-methyl-4-oxooctan-2-yl]oxycyclobutyl]-5-fluorobenzimidazol-2-yl]-3-(3-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 153345746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).