4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

C35H48N4O9S — CID 44616856

About 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44616856) has the molecular formula C35H48N4O9S and a molecular weight of 700.86 g/mol. Its IUPAC name is 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44616856
• Molecular Formula: C35H48N4O9S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.31
• IUPAC Name: 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C35H48N4O9S/c1-22-18-39(23(2)21-40)34(41)30-17-29(37-49(44,45)33-25(4)36-48-26(33)5)14-15-31(30)47-24(3)9-7-8-16-46-32(22)20-38(6)19-27-10-12-28(13-11-27)35(42)43/h10-15,17,22-24,32,37,40H,7-9,16,18-21H2,1-6H3,(H,42,43)/t22-,23+,24-,32-/m1/s1
• InChIKey: IBXBPANQWBXUQL-KOVGSKFNSA-N
• XLogP: 4.72
• TPSA: 171.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (CID 44616856) is 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)OCCCC[C@@H](C)O2.

What is the InChIKey of 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is IBXBPANQWBXUQL-KOVGSKFNSA-N. The full InChI is InChI=1S/C35H48N4O9S/c1-22-18-39(23(2)21-40)34(41)30-17-29(37-49(44,45)33-25(4)36-48-26(33)5)14-15-31(30)47-24(3)9-7-8-16-46-32(22)20-38(6)19-27-10-12-28(13-11-27)35(42)43/h10-15,17,22-24,32,37,40H,7-9,16,18-21H2,1-6H3,(H,42,43)/t22-,23+,24-,32-/m1/s1.

What are the key properties of 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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 700.86 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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 44616856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).