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

C38H40N4O7S — CID 123864278

About (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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 123864278) has the molecular formula C38H40N4O7S and a molecular weight of 696.83 g/mol. Its IUPAC name is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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: 123864278
• Molecular Formula: C38H40N4O7S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.26
• IUPAC Name: (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-phenyl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccccc4)nc4c3oc3ccccc34)C[C@@H]12
• InChI: InChI=1S/C38H40N4O7S/c43-33-17-9-4-2-1-3-8-14-25-22-38(25,37(45)41-50(46,47)27-18-19-27)40-36(44)30-20-26(23-42(30)33)48-32-21-29(24-12-6-5-7-13-24)39-34-28-15-10-11-16-31(28)49-35(32)34/h5-8,10-16,21,25-27,30H,1-4,9,17-20,22-23H2,(H,40,44)(H,41,45)/t25-,26-,30+,38-/m1/s1
• InChIKey: PTBWURWDMJCNOH-SYQKYISASA-N
• XLogP: 5.39
• TPSA: 147.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-phenyl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123864278) is (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-phenyl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=CCCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccccc4)nc4c3oc3ccccc34)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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 PTBWURWDMJCNOH-SYQKYISASA-N. The full InChI is InChI=1S/C38H40N4O7S/c43-33-17-9-4-2-1-3-8-14-25-22-38(25,37(45)41-50(46,47)27-18-19-27)40-36(44)30-20-26(23-42(30)33)48-32-21-29(24-12-6-5-7-13-24)39-34-28-15-10-11-16-31(28)49-35(32)34/h5-8,10-16,21,25-27,30H,1-4,9,17-20,22-23H2,(H,40,44)(H,41,45)/t25-,26-,30+,38-/m1/s1.

What are the key properties of (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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 696.83 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[(2-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 123864278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).