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

C42H55N5O6S2 — CID 123543991

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

(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123543991) has the molecular formula C42H55N5O6S2 and a molecular weight of 790.06 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123543991
• Molecular Formula: C42H55N5O6S2
• Molecular Weight: 790.06 g/mol
• Exact Mass: 789.36
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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](C)C(=O)N3C2)nc2c(-c3nc(C4CCCC4)cs3)cccc21
• InChI: InChI=1S/C42H55N5O6S2/c1-26(2)47-33-18-12-17-31(37-43-32(25-54-37)28-14-10-11-15-28)36(33)44-40(47)53-30-21-34-35(48)23-42(39(50)45-55(51,52)41(4)19-20-41)22-29(42)16-9-7-5-6-8-13-27(3)38(49)46(34)24-30/h9,12,16-18,25-30,34H,5-8,10-11,13-15,19-24H2,1-4H3,(H,45,50)/b16-9-/t27-,29+,30+,34-,42+/m0/s1
• InChIKey: KFHQXLJXZNVYTQ-LFVIDXMFSA-N
• XLogP: 7.87
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.06
LogP ≤ 5	7.87
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,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123543991) is (1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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](C)C(=O)N3C2)nc2c(-c3nc(C4CCCC4)cs3)cccc21.

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

The InChIKey is KFHQXLJXZNVYTQ-LFVIDXMFSA-N. The full InChI is InChI=1S/C42H55N5O6S2/c1-26(2)47-33-18-12-17-31(37-43-32(25-54-37)28-14-10-11-15-28)36(33)44-40(47)53-30-21-34-35(48)23-42(39(50)45-55(51,52)41(4)19-20-41)22-29(42)16-9-7-5-6-8-13-27(3)38(49)46(34)24-30/h9,12,16-18,25-30,34H,5-8,10-11,13-15,19-24H2,1-4H3,(H,45,50)/b16-9-/t27-,29+,30+,34-,42+/m0/s1.

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

(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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 790.06 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-14-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 123543991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).