(1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C38H42N6O7S — CID 68501156

About (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68501156) has the molecular formula C38H42N6O7S and a molecular weight of 726.86 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68501156
• Molecular Formula: C38H42N6O7S
• Molecular Weight: 726.86 g/mol
• Exact Mass: 726.28
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O
• InChI: InChI=1S/C38H42N6O7S/c1-37(2,3)51-36(49)42-27-17-8-6-4-5-7-13-22-20-38(22,35(47)48)43-31(45)28-19-23(21-44(28)34(27)46)50-32-30(39-24-14-9-10-15-25(24)40-32)33-41-26-16-11-12-18-29(26)52-33/h7,9-16,18,22-23,27-28H,4-6,8,17,19-21H2,1-3H3,(H,42,49)(H,43,45)(H,47,48)/b13-7-/t22-,23+,27-,28-,38+/m0/s1
• InChIKey: IHYKNJONKJHWLJ-DFNSVSPUSA-N
• XLogP: 5.63
• TPSA: 172.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.86
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68501156) is (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3nc4ccccc4s3)CN2C1=O.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is IHYKNJONKJHWLJ-DFNSVSPUSA-N. The full InChI is InChI=1S/C38H42N6O7S/c1-37(2,3)51-36(49)42-27-17-8-6-4-5-7-13-22-20-38(22,35(47)48)43-31(45)28-19-23(21-44(28)34(27)46)50-32-30(39-24-14-9-10-15-25(24)40-32)33-41-26-16-11-12-18-29(26)52-33/h7,9-16,18,22-23,27-28H,4-6,8,17,19-21H2,1-3H3,(H,42,49)(H,43,45)(H,47,48)/b13-7-/t22-,23+,27-,28-,38+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 726.86 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68501156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).