(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H53N7O8S — CID 71005049

About (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71005049) has the molecular formula C38H53N7O8S and a molecular weight of 767.95 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 71005049
• Molecular Formula: C38H53N7O8S
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.37
• IUPAC Name: (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1nnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)NC(C)(C)C)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C38H53N7O8S/c1-22-12-8-9-13-24-20-38(24,34(48)44-54(50,51)37(6)16-17-37)40-30(46)28-19-25(53-32-27-15-11-10-14-26(27)31(52-7)42-43-32)21-45(28)33(47)29(23(2)18-22)39-35(49)41-36(3,4)5/h9-11,13-15,22-25,28-29H,8,12,16-21H2,1-7H3,(H,40,46)(H,44,48)(H2,39,41,49)/b13-9-/t22-,23-,24-,25-,28+,29+,38-/m1/s1
• InChIKey: YKHMHJLUOLZLOX-NDFVYRMHSA-N
• XLogP: 3.34
• TPSA: 198.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71005049) is (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1nnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)NC(C)(C)C)C(=O)N3C2)c2ccccc12.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is YKHMHJLUOLZLOX-NDFVYRMHSA-N. The full InChI is InChI=1S/C38H53N7O8S/c1-22-12-8-9-13-24-20-38(24,34(48)44-54(50,51)37(6)16-17-37)40-30(46)28-19-25(53-32-27-15-11-10-14-26(27)31(52-7)42-43-32)21-45(28)33(47)29(23(2)18-22)39-35(49)41-36(3,4)5/h9-11,13-15,22-25,28-29H,8,12,16-21H2,1-7H3,(H,40,46)(H,44,48)(H2,39,41,49)/b13-9-/t22-,23-,24-,25-,28+,29+,38-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-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 767.95 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-methoxyphthalazin-1-yl)oxy-11,13-dimethyl-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 71005049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).