N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

C41H42N8O8S2 — CID 45110015

About N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 45110015) has the molecular formula C41H42N8O8S2 and a molecular weight of 838.97 g/mol. Its IUPAC name is N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 45110015
• Molecular Formula: C41H42N8O8S2
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.26
• IUPAC Name: N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4-c4nc5ccccc5s4)CN3C2=O)no1
• InChI: InChI=1S/C41H42N8O8S2/c1-23-19-31(47-57-23)35(50)43-30-15-6-4-2-3-5-11-24-21-41(24,40(53)48-59(54,55)26-17-18-26)46-36(51)32-20-25(22-49(32)39(30)52)56-37-34(42-27-12-7-8-13-28(27)44-37)38-45-29-14-9-10-16-33(29)58-38/h5,7-14,16,19,24-26,30,32H,2-4,6,15,17-18,20-22H2,1H3,(H,43,50)(H,46,51)(H,48,53)/b11-5-/t24-,25-,30+,32+,41-/m1/s1
• InChIKey: FPIOYJSNDPNMDS-MGPDEZBOSA-N
• XLogP: 4.35
• TPSA: 215.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 45110015) is N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4-c4nc5ccccc5s4)CN3C2=O)no1.

What is the InChIKey of N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is FPIOYJSNDPNMDS-MGPDEZBOSA-N. The full InChI is InChI=1S/C41H42N8O8S2/c1-23-19-31(47-57-23)35(50)43-30-15-6-4-2-3-5-11-24-21-41(24,40(53)48-59(54,55)26-17-18-26)46-36(51)32-20-25(22-49(32)39(30)52)56-37-34(42-27-12-7-8-13-28(27)44-37)38-45-29-14-9-10-16-33(29)58-38/h5,7-14,16,19,24-26,30,32H,2-4,6,15,17-18,20-22H2,1H3,(H,43,50)(H,46,51)(H,48,53)/b11-5-/t24-,25-,30+,32+,41-/m1/s1.

What are the key properties of N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 838.97 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 45110015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).