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

C38H48N6O7S2 — CID 143796480

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

(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 143796480) has the molecular formula C38H48N6O7S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 143796480
• Molecular Formula: C38H48N6O7S2
• Molecular Weight: 764.97 g/mol
• Exact Mass: 764.30
• IUPAC Name: (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)(C)CON[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C38H48N6O7S2/c1-37(2,3)23-50-42-29-15-8-6-4-5-7-12-24-21-38(24,36(47)43-53(48,49)26-17-18-26)41-33(45)30-20-25(22-44(30)35(29)46)51-34-32(31-16-11-19-52-31)39-27-13-9-10-14-28(27)40-34/h7,9-14,16,19,24-26,29-30,42H,4-6,8,15,17-18,20-23H2,1-3H3,(H,41,45)(H,43,47)/b12-7-/t24-,25-,29+,30?,38-/m1/s1
• InChIKey: JITSHXQQKYFYOO-AEJYFCAJSA-N
• XLogP: 4.65
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.97
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 143796480) is (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)(C)CON[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O.

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

The InChIKey is JITSHXQQKYFYOO-AEJYFCAJSA-N. The full InChI is InChI=1S/C38H48N6O7S2/c1-37(2,3)23-50-42-29-15-8-6-4-5-7-12-24-21-38(24,36(47)43-53(48,49)26-17-18-26)41-33(45)30-20-25(22-44(30)35(29)46)51-34-32(31-16-11-19-52-31)39-27-13-9-10-14-28(27)40-34/h7,9-14,16,19,24-26,29-30,42H,4-6,8,15,17-18,20-23H2,1-3H3,(H,41,45)(H,43,47)/b12-7-/t24-,25-,29+,30?,38-/m1/s1.

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

(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 764.97 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropoxyamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 143796480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).