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

C41H54N8O7S — CID 58213124

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

(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58213124) has the molecular formula C41H54N8O7S and a molecular weight of 803.00 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58213124
• Molecular Formula: C41H54N8O7S
• Molecular Weight: 803.00 g/mol
• Exact Mass: 802.38
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCNC(=O)Nc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Nc4ccccc4)C(=O)N3C1)n2C(C)C
• InChI: InChI=1S/C41H54N8O7S/c1-5-42-38(53)44-30-19-14-20-32-34(30)45-39(49(32)26(2)3)56-29-23-33-35(50)46-41(37(52)47-57(54,55)40(4)21-22-40)24-27(41)15-10-7-6-8-13-18-31(36(51)48(33)25-29)43-28-16-11-9-12-17-28/h9-12,14-17,19-20,26-27,29,31,33,43H,5-8,13,18,21-25H2,1-4H3,(H,46,50)(H,47,52)(H2,42,44,53)/b15-10-/t27-,29+,31-,33-,41+/m0/s1
• InChIKey: KIVOAQORIGYXJH-RLKGIKLKSA-N
• XLogP: 4.98
• TPSA: 192.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.00
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
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,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58213124) is (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCNC(=O)Nc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Nc4ccccc4)C(=O)N3C1)n2C(C)C.

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

The InChIKey is KIVOAQORIGYXJH-RLKGIKLKSA-N. The full InChI is InChI=1S/C41H54N8O7S/c1-5-42-38(53)44-30-19-14-20-32-34(30)45-39(49(32)26(2)3)56-29-23-33-35(50)46-41(37(52)47-57(54,55)40(4)21-22-40)24-27(41)15-10-7-6-8-13-18-31(36(51)48(33)25-29)43-28-16-11-9-12-17-28/h9-12,14-17,19-20,26-27,29,31,33,43H,5-8,13,18,21-25H2,1-4H3,(H,46,50)(H,47,52)(H2,42,44,53)/b15-10-/t27-,29+,31-,33-,41+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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 803.00 g/mol, XLogP of 4.98, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(ethylcarbamoylamino)-1-propan-2-ylbenzimidazol-2-yl]oxy-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 58213124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).