(1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H51F3N6O8S — CID 123419936

About (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123419936) has the molecular formula C45H51F3N6O8S and a molecular weight of 893.00 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123419936
• Molecular Formula: C45H51F3N6O8S
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.34
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)(C)CC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)CN2C1=O
• InChI: InChI=1S/C45H51F3N6O8S/c1-42(2,3)24-34(55)49-31-14-9-7-5-6-8-12-28-23-44(28,41(58)53-63(59,60)43(4)20-21-43)52-38(56)32-22-29(25-54(32)40(31)57)61-39-36-35(30-13-10-11-15-33(30)62-36)50-37(51-39)26-16-18-27(19-17-26)45(46,47)48/h8,10-13,15-19,28-29,31-32H,5-7,9,14,20-25H2,1-4H3,(H,49,55)(H,52,56)(H,53,58)/b12-8-/t28-,29-,31+,32+,44-/m1/s1
• InChIKey: IRUKCPDWQIZQCW-RGLUEETCSA-N
• XLogP: 6.72
• TPSA: 189.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
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)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123419936) is (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-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-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)(C)CC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is IRUKCPDWQIZQCW-RGLUEETCSA-N. The full InChI is InChI=1S/C45H51F3N6O8S/c1-42(2,3)24-34(55)49-31-14-9-7-5-6-8-12-28-23-44(28,41(58)53-63(59,60)43(4)20-21-43)52-38(56)32-22-29(25-54(32)40(31)57)61-39-36-35(30-13-10-11-15-33(30)62-36)50-37(51-39)26-16-18-27(19-17-26)45(46,47)48/h8,10-13,15-19,28-29,31-32H,5-7,9,14,20-25H2,1-4H3,(H,49,55)(H,52,56)(H,53,58)/b12-8-/t28-,29-,31+,32+,44-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 893.00 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123419936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).