(1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C48H58FN5O6S2 — CID 58212889

About (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58212889) has the molecular formula C48H58FN5O6S2 and a molecular weight of 884.15 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58212889
• Molecular Formula: C48H58FN5O6S2
• Molecular Weight: 884.15 g/mol
• Exact Mass: 883.38
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Cc4ccc(F)cc4)C(=O)N3C2)nc2c(-c3nc(C4CCCC4)cs3)cccc21
• InChI: InChI=1S/C48H58FN5O6S2/c1-30(2)54-39-17-11-16-37(43-50-38(29-61-43)32-12-9-10-13-32)42(39)51-46(54)60-36-25-40-41(55)27-48(45(57)52-62(58,59)47(3)22-23-47)26-34(48)15-8-6-4-5-7-14-33(44(56)53(40)28-36)24-31-18-20-35(49)21-19-31/h8,11,15-21,29-30,32-34,36,40H,4-7,9-10,12-14,22-28H2,1-3H3,(H,52,57)/b15-8-/t33-,34+,36-,40+,48-/m1/s1
• InChIKey: WLNNKADOINUVAE-KLLGCBPNSA-N
• XLogP: 9.23
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.15
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58212889) is (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Cc4ccc(F)cc4)C(=O)N3C2)nc2c(-c3nc(C4CCCC4)cs3)cccc21.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WLNNKADOINUVAE-KLLGCBPNSA-N. The full InChI is InChI=1S/C48H58FN5O6S2/c1-30(2)54-39-17-11-16-37(43-50-38(29-61-43)32-12-9-10-13-32)42(39)51-46(54)60-36-25-40-41(55)27-48(45(57)52-62(58,59)47(3)22-23-47)26-34(48)15-8-6-4-5-7-14-33(44(56)53(40)28-36)24-31-18-20-35(49)21-19-31/h8,11,15-21,29-30,32-34,36,40H,4-7,9-10,12-14,22-28H2,1-3H3,(H,52,57)/b15-8-/t33-,34+,36-,40+,48-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 884.15 g/mol, XLogP of 9.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58212889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).