(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123675486) has the molecular formula C42H44F3N5O9S and a molecular weight of 851.90 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	123675486
Molecular Formula	C42H44F3N5O9S
Molecular Weight	851.90 g/mol
Exact Mass	851.28
IUPAC Name	(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)c3oc4ccc(C)cc4c3n2)cc1
InChI	InChI=1S/C42H44F3N5O9S/c1-23-10-17-33-29(18-23)35-36(59-33)34(20-31(46-35)24-11-13-26(57-2)14-12-24)58-27-19-32-37(51)48-41(39(53)49-60(55,56)28-15-16-28)21-25(41)8-6-4-3-5-7-9-30(38(52)50(32)22-27)47-40(54)42(43,44)45/h6,8,10-14,17-18,20,25,27-28,30,32H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,47,54)(H,48,51)(H,49,53)/t25-,27-,30+,32+,41-/m1/s1
InChIKey	GPMBRSUDQOBGMO-VLIDILBKSA-N
XLogP	5.36
TPSA	186.24 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.90
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123675486) is (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)c3oc4ccc(C)cc4c3n2)cc1.

What is the InChIKey of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is GPMBRSUDQOBGMO-VLIDILBKSA-N. The full InChI is InChI=1S/C42H44F3N5O9S/c1-23-10-17-33-29(18-23)35-36(59-33)34(20-31(46-35)24-11-13-26(57-2)14-12-24)58-27-19-32-37(51)48-41(39(53)49-60(55,56)28-15-16-28)21-25(41)8-6-4-3-5-7-9-30(38(52)50(32)22-27)47-40(54)42(43,44)45/h6,8,10-14,17-18,20,25,27-28,30,32H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,47,54)(H,48,51)(H,49,53)/t25-,27-,30+,32+,41-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 851.90 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-18-[[2-(4-methoxyphenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123675486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).