(1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

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

(1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123991541) has the molecular formula C41H42F3N5O8S and a molecular weight of 821.87 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	123991541
Molecular Formula	C41H42F3N5O8S
Molecular Weight	821.87 g/mol
Exact Mass	821.27
IUPAC Name	(1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	CC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)CN2C1=O
InChI	InChI=1S/C41H42F3N5O8S/c1-23(50)45-30-11-6-4-2-3-5-9-26-21-40(26,39(53)48-58(54,55)28-17-18-28)47-37(51)32-19-27(22-49(32)38(30)52)56-34-20-31(24-13-15-25(16-14-24)41(42,43)44)46-35-29-10-7-8-12-33(29)57-36(34)35/h5,7-10,12-16,20,26-28,30,32H,2-4,6,11,17-19,21-22H2,1H3,(H,45,50)(H,47,51)(H,48,53)/t26-,27-,30+,32+,40-/m1/s1
InChIKey	XTVJZTXOWNNORA-NKWYRIIVSA-N
XLogP	5.52
TPSA	177.01 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.87
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123991541) is (1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-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,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)CN2C1=O.

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

The InChIKey is XTVJZTXOWNNORA-NKWYRIIVSA-N. The full InChI is InChI=1S/C41H42F3N5O8S/c1-23(50)45-30-11-6-4-2-3-5-9-26-21-40(26,39(53)48-58(54,55)28-17-18-28)47-37(51)32-19-27(22-49(32)38(30)52)56-34-20-31(24-13-15-25(16-14-24)41(42,43)44)46-35-29-10-7-8-12-33(29)57-36(34)35/h5,7-10,12-16,20,26-28,30,32H,2-4,6,11,17-19,21-22H2,1H3,(H,45,50)(H,47,51)(H,48,53)/t26-,27-,30+,32+,40-/m1/s1.

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

(1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 821.87 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123991541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).