1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea

C34H47N5O8S — CID 44618717

About 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea

1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea (PubChem CID 44618717) has the molecular formula C34H47N5O8S and a molecular weight of 685.84 g/mol. Its IUPAC name is 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea
• PubChem CID: 44618717
• Molecular Formula: C34H47N5O8S
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.31
• IUPAC Name: 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C34H47N5O8S/c1-22-19-39(23(2)21-40)33(41)29-18-28(36-34(42)35-27-13-8-7-9-14-27)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-38(6)48(43,44)32-25(4)37-47-26(32)5/h7-9,13-16,18,22-24,31,40H,10-12,17,19-21H2,1-6H3,(H2,35,36,42)/t22-,23-,24+,31+/m1/s1
• InChIKey: KZSBRNBISBNPJF-JYWVQFHMSA-N
• XLogP: 5.05
• TPSA: 163.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea?

The IUPAC name of 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea (CID 44618717) is 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea.

What is the SMILES notation for 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea?

The canonical SMILES for 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea is Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C.

What is the InChIKey of 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea?

The InChIKey is KZSBRNBISBNPJF-JYWVQFHMSA-N. The full InChI is InChI=1S/C34H47N5O8S/c1-22-19-39(23(2)21-40)33(41)29-18-28(36-34(42)35-27-13-8-7-9-14-27)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-38(6)48(43,44)32-25(4)37-47-26(32)5/h7-9,13-16,18,22-24,31,40H,10-12,17,19-21H2,1-6H3,(H2,35,36,42)/t22-,23-,24+,31+/m1/s1.

What are the key properties of 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea?

1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea has a molecular weight of 685.84 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9R,10R)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-phenylurea is sourced from PubChem (CID 44618717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).