1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea

C36H50N6O8 — CID 54617999

About 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea

1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 54617999) has the molecular formula C36H50N6O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 54617999
• Molecular Formula: C36H50N6O8
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.37
• IUPAC Name: 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C36H50N6O8/c1-22-19-42(23(2)21-43)34(44)30-18-28(37-35(45)39-33-25(4)40-50-26(33)5)13-16-31(30)49-24(3)10-8-9-17-48-32(22)20-41(6)36(46)38-27-11-14-29(47-7)15-12-27/h11-16,18,22-24,32,43H,8-10,17,19-21H2,1-7H3,(H,38,46)(H2,37,39,45)/t22-,23-,24-,32-/m1/s1
• InChIKey: APWPWJAXDOAARR-JNOFGXDLSA-N
• XLogP: 5.90
• TPSA: 167.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea (CID 54617999) is 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1.

What is the InChIKey of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea?

The InChIKey is APWPWJAXDOAARR-JNOFGXDLSA-N. The full InChI is InChI=1S/C36H50N6O8/c1-22-19-42(23(2)21-43)34(44)30-18-28(37-35(45)39-33-25(4)40-50-26(33)5)13-16-31(30)49-24(3)10-8-9-17-48-32(22)20-41(6)36(46)38-27-11-14-29(47-7)15-12-27/h11-16,18,22-24,32,43H,8-10,17,19-21H2,1-7H3,(H,38,46)(H2,37,39,45)/t22-,23-,24-,32-/m1/s1.

What are the key properties of 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea?

1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 694.83 g/mol, XLogP of 5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R,9S,10R)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2R)-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]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54617999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).