(1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H41N9O7S2 — CID 68502108

About (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 68502108) has the molecular formula C41H41N9O7S2 and a molecular weight of 835.97 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 68502108
• Molecular Formula: C41H41N9O7S2
• Molecular Weight: 835.97 g/mol
• Exact Mass: 835.26
• IUPAC Name: (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O)c1ccncn1
• InChI: InChI=1S/C41H41N9O7S2/c51-35(30-18-19-42-23-43-30)45-31-14-5-3-1-2-4-10-24-21-41(24,40(54)49-59(55,56)26-16-17-26)48-36(52)32-20-25(22-50(32)39(31)53)57-37-34(44-27-11-6-7-12-28(27)46-37)38-47-29-13-8-9-15-33(29)58-38/h4,6-13,15,18-19,23-26,31-32H,1-3,5,14,16-17,20-22H2,(H,45,51)(H,48,52)(H,49,54)/t24-,25-,31+,32+,41-/m1/s1
• InChIKey: GURNIKNHFGPWSM-IWTDTFGQSA-N
• XLogP: 3.85
• TPSA: 215.43 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	835.97
LogP ≤ 5	3.85
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 (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 68502108) is (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O)c1ccncn1.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is GURNIKNHFGPWSM-IWTDTFGQSA-N. The full InChI is InChI=1S/C41H41N9O7S2/c51-35(30-18-19-42-23-43-30)45-31-14-5-3-1-2-4-10-24-21-41(24,40(54)49-59(55,56)26-16-17-26)48-36(52)32-20-25(22-50(32)39(31)53)57-37-34(44-27-11-6-7-12-28(27)46-37)38-47-29-13-8-9-15-33(29)58-38/h4,6-13,15,18-19,23-26,31-32H,1-3,5,14,16-17,20-22H2,(H,45,51)(H,48,52)(H,49,54)/t24-,25-,31+,32+,41-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 835.97 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyrimidine-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 68502108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).