4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

C34H46F3N3O7 — CID 44616928

About 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44616928) has the molecular formula C34H46F3N3O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44616928
• Molecular Formula: C34H46F3N3O7
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.33
• IUPAC Name: 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
• InChI: InChI=1S/C34H46F3N3O7/c1-22-18-40(23(2)21-41)32(43)28-17-27(38-31(42)14-15-34(35,36)37)12-13-29(28)47-24(3)7-5-6-16-46-30(22)20-39(4)19-25-8-10-26(11-9-25)33(44)45/h8-13,17,22-24,30,41H,5-7,14-16,18-21H2,1-4H3,(H,38,42)(H,44,45)/t22-,23-,24-,30+/m1/s1
• InChIKey: BWGPMCSCQKRFNA-KJMNMTOCSA-N
• XLogP: 5.59
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (CID 44616928) is 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1.

What is the InChIKey of 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is BWGPMCSCQKRFNA-KJMNMTOCSA-N. The full InChI is InChI=1S/C34H46F3N3O7/c1-22-18-40(23(2)21-41)32(43)28-17-27(38-31(42)14-15-34(35,36)37)12-13-29(28)47-24(3)7-5-6-16-46-30(22)20-39(4)19-25-8-10-26(11-9-25)33(44)45/h8-13,17,22-24,30,41H,5-7,14-16,18-21H2,1-4H3,(H,38,42)(H,44,45)/t22-,23-,24-,30+/m1/s1.

What are the key properties of 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 665.75 g/mol, XLogP of 5.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44616928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).