(1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C32H38N4O7 — CID 143897509

About (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 143897509) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 143897509
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: COc1cccc(N[C@H]2CCCCCCC[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5o4)CN3C2=O)c1
• InChI: InChI=1S/C32H38N4O7/c1-41-22-12-9-11-21(16-22)33-25-14-6-4-2-3-5-10-20-18-32(20,30(39)40)35-28(37)26-17-23(19-36(26)29(25)38)42-31-34-24-13-7-8-15-27(24)43-31/h7-9,11-13,15-16,20,23,25-26,33H,2-6,10,14,17-19H2,1H3,(H,35,37)(H,39,40)/t20-,23-,25+,26+,32-/m1/s1
• InChIKey: QASPAJGSAZNOMI-BCNITBCFSA-N
• XLogP: 4.37
• TPSA: 143.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 143897509) is (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is COc1cccc(N[C@H]2CCCCCCC[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5o4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is QASPAJGSAZNOMI-BCNITBCFSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-41-22-12-9-11-21(16-22)33-25-14-6-4-2-3-5-10-20-18-32(20,30(39)40)35-28(37)26-17-23(19-36(26)29(25)38)42-31-34-24-13-7-8-15-27(24)43-31/h7-9,11-13,15-16,20,23,25-26,33H,2-6,10,14,17-19H2,1H3,(H,35,37)(H,39,40)/t20-,23-,25+,26+,32-/m1/s1.

What are the key properties of (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 590.68 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 143897509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).