4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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

C36H49N5O8 — CID 44620418

About 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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)carbamoylamino]-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 44620418) has the molecular formula C36H49N5O8 and a molecular weight of 679.82 g/mol. Its IUPAC name is 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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)carbamoylamino]-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: 44620418
• Molecular Formula: C36H49N5O8
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.36
• IUPAC Name: 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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)c1NC(=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/C36H49N5O8/c1-22-18-41(23(2)21-42)34(43)30-17-29(37-36(46)38-33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-40(6)19-27-10-12-28(13-11-27)35(44)45/h10-15,17,22-24,32,42H,7-9,16,18-21H2,1-6H3,(H,44,45)(H2,37,38,46)/t22-,23+,24-,32-/m1/s1
• InChIKey: WXPDPYMUOYZNMX-KOVGSKFNSA-N
• XLogP: 5.56
• TPSA: 166.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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)carbamoylamino]-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 44620418) is 4-[[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-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)carbamoylamino]-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)carbamoylamino]-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)c1NC(=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)carbamoylamino]-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 WXPDPYMUOYZNMX-KOVGSKFNSA-N. The full InChI is InChI=1S/C36H49N5O8/c1-22-18-41(23(2)21-42)34(43)30-17-29(37-36(46)38-33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-40(6)19-27-10-12-28(13-11-27)35(44)45/h10-15,17,22-24,32,42H,7-9,16,18-21H2,1-6H3,(H,44,45)(H2,37,38,46)/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)carbamoylamino]-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)carbamoylamino]-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 679.82 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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)carbamoylamino]-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 44620418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).