(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176682) has the molecular formula C42H46N4O7S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	58176682
Molecular Formula	C42H46N4O7S2
Molecular Weight	782.99 g/mol
Exact Mass	782.28
IUPAC Name	(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)c(-c3cccs3)nc2c1
InChI	InChI=1S/C42H46N4O7S2/c1-52-30-16-19-33-34(22-30)43-38(37-15-10-20-54-37)39(44-33)53-31-23-35-36(47)25-42(41(49)45-55(50,51)32-17-18-32)24-29(42)14-9-4-2-3-8-13-28(40(48)46(35)26-31)21-27-11-6-5-7-12-27/h5-7,9-12,14-16,19-20,22,28-29,31-32,35H,2-4,8,13,17-18,21,23-26H2,1H3,(H,45,49)/b14-9-/t28-,29+,31-,35+,42-/m1/s1
InChIKey	PESCMOOYTKIGKC-ATRMJJSWSA-N
XLogP	6.67
TPSA	144.86 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176682) is (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)c(-c3cccs3)nc2c1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PESCMOOYTKIGKC-ATRMJJSWSA-N. The full InChI is InChI=1S/C42H46N4O7S2/c1-52-30-16-19-33-34(22-30)43-38(37-15-10-20-54-37)39(44-33)53-31-23-35-36(47)25-42(41(49)45-55(50,51)32-17-18-32)24-29(42)14-9-4-2-3-8-13-28(40(48)46(35)26-31)21-27-11-6-5-7-12-27/h5-7,9-12,14-16,19-20,22,28-29,31-32,35H,2-4,8,13,17-18,21,23-26H2,1H3,(H,45,49)/b14-9-/t28-,29+,31-,35+,42-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 782.99 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(6-methoxy-3-thiophen-2-ylquinoxalin-2-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).