(1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H46N8O6S2 — CID 58213168

About (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58213168) has the molecular formula C40H46N8O6S2 and a molecular weight of 798.99 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58213168
• Molecular Formula: C40H46N8O6S2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.30
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc(-c2nn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Nc5ccccc5)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C40H46N8O6S2/c1-39(19-20-39)56(52,53)46-38(51)40-24-27(40)11-7-4-3-5-10-14-31(42-28-12-8-6-9-13-28)37(50)47-25-29(23-32(47)35(49)43-40)48-44-33(26-15-17-30(54-2)18-16-26)34(45-48)36-41-21-22-55-36/h6-9,11-13,15-18,21-22,27,29,31-32,42H,3-5,10,14,19-20,23-25H2,1-2H3,(H,43,49)(H,46,51)/b11-7-/t27-,29-,31+,32+,40-/m1/s1
• InChIKey: NDHKZFLWKPWVME-YLVGYMDTSA-N
• XLogP: 5.09
• TPSA: 177.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58213168) is (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(-c2nn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Nc5ccccc5)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NDHKZFLWKPWVME-YLVGYMDTSA-N. The full InChI is InChI=1S/C40H46N8O6S2/c1-39(19-20-39)56(52,53)46-38(51)40-24-27(40)11-7-4-3-5-10-14-31(42-28-12-8-6-9-13-28)37(50)47-25-29(23-32(47)35(49)43-40)48-44-33(26-15-17-30(54-2)18-16-26)34(45-48)36-41-21-22-55-36/h6-9,11-13,15-18,21-22,27,29,31-32,42H,3-5,10,14,19-20,23-25H2,1-2H3,(H,43,49)(H,46,51)/b11-7-/t27-,29-,31+,32+,40-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 798.99 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-anilino-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58213168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).