(1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C49H53FN6O8S — CID 51035831

IUPAC(1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)Cc5ccc(F)cc5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C49H53FN6O8S/c1-48(2,3)31-19-17-30(18-20-31)43-52-41-36-12-9-10-14-39(36)64-42(41)45(53-43)63-34-26-38-44(58)54-49(47(60)55-65(61,62)35-23-24-35)27-32(49)11-7-5-4-6-8-13-37(46(59)56(38)28-34)51-40(57)25-29-15-21-33(50)22-16-29/h7,9-12,14-22,32,34-35,37-38H,4-6,8,13,23-28H2,1-3H3,(H,51,57)(H,54,58)(H,55,60)/b11-7-/t32-,34-,37+,38+,49-/m1/s1
InChIKeyRUJQLEQNPXVLLO-HNWSVQQSSA-N
MW905.06 g/mol
LogP6.56
Rot. Bonds9

About (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 51035831) has the molecular formula C49H53FN6O8S and a molecular weight of 905.06 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID51035831
Molecular FormulaC49H53FN6O8S
Molecular Weight905.06 g/mol
Exact Mass904.36
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)Cc5ccc(F)cc5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C49H53FN6O8S/c1-48(2,3)31-19-17-30(18-20-31)43-52-41-36-12-9-10-14-39(36)64-42(41)45(53-43)63-34-26-38-44(58)54-49(47(60)55-65(61,62)35-23-24-35)27-32(49)11-7-5-4-6-8-13-37(46(59)56(38)28-34)51-40(57)25-29-15-21-33(50)22-16-29/h7,9-12,14-22,32,34-35,37-38H,4-6,8,13,23-28H2,1-3H3,(H,51,57)(H,54,58)(H,55,60)/b11-7-/t32-,34-,37+,38+,49-/m1/s1
InChIKeyRUJQLEQNPXVLLO-HNWSVQQSSA-N
XLogP6.56
TPSA189.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 51035831) is (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)(C)c1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)Cc5ccc(F)cc5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is RUJQLEQNPXVLLO-HNWSVQQSSA-N. The full InChI is InChI=1S/C49H53FN6O8S/c1-48(2,3)31-19-17-30(18-20-31)43-52-41-36-12-9-10-14-39(36)64-42(41)45(53-43)63-34-26-38-44(58)54-49(47(60)55-65(61,62)35-23-24-35)27-32(49)11-7-5-4-6-8-13-37(46(59)56(38)28-34)51-40(57)25-29-15-21-33(50)22-16-29/h7,9-12,14-22,32,34-35,37-38H,4-6,8,13,23-28H2,1-3H3,(H,51,57)(H,54,58)(H,55,60)/b11-7-/t32-,34-,37+,38+,49-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 905.06 g/mol, XLogP of 6.56, 9 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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[[2-(4-fluorophenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 51035831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).