3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea

C33H48N6O9S — CID 54616747

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea (PubChem CID 54616747) has the molecular formula C33H48N6O9S and a molecular weight of 704.85 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea
• PubChem CID: 54616747
• Molecular Formula: C33H48N6O9S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.32
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C33H48N6O9S/c1-19-16-39(20(2)18-40)32(41)27-15-26(37-49(43,44)31-23(5)36-48-25(31)7)12-13-28(27)46-21(3)11-9-10-14-45-29(19)17-38(8)33(42)34-30-22(4)35-47-24(30)6/h12-13,15,19-21,29,37,40H,9-11,14,16-18H2,1-8H3,(H,34,42)/t19-,20+,21-,29-/m1/s1
• InChIKey: UBBYLGDPCOYVPO-SDUBRDIXSA-N
• XLogP: 4.66
• TPSA: 189.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea (CID 54616747) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea?

The InChIKey is UBBYLGDPCOYVPO-SDUBRDIXSA-N. The full InChI is InChI=1S/C33H48N6O9S/c1-19-16-39(20(2)18-40)32(41)27-15-26(37-49(43,44)31-23(5)36-48-25(31)7)12-13-28(27)46-21(3)11-9-10-14-45-29(19)17-38(8)33(42)34-30-22(4)35-47-24(30)6/h12-13,15,19-21,29,37,40H,9-11,14,16-18H2,1-8H3,(H,34,42)/t19-,20+,21-,29-/m1/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea has a molecular weight of 704.85 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(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]-1-methylurea is sourced from PubChem (CID 54616747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).