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

C35H46F3N5O8S — CID 44618040

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

1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 44618040) has the molecular formula C35H46F3N5O8S and a molecular weight of 753.84 g/mol. Its IUPAC name is 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 44618040
• Molecular Formula: C35H46F3N5O8S
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.30
• IUPAC Name: 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C35H46F3N5O8S/c1-21-18-43(22(2)20-44)33(45)29-17-28(40-34(46)39-27-12-10-26(11-13-27)35(36,37)38)14-15-30(29)50-23(3)9-7-8-16-49-31(21)19-42(6)52(47,48)32-24(4)41-51-25(32)5/h10-15,17,21-23,31,44H,7-9,16,18-20H2,1-6H3,(H2,39,40,46)/t21-,22-,23-,31+/m0/s1
• InChIKey: QMGYLKINQXSPDQ-UVOQVYJZSA-N
• XLogP: 6.07
• TPSA: 163.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 44618040) is 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C.

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

The InChIKey is QMGYLKINQXSPDQ-UVOQVYJZSA-N. The full InChI is InChI=1S/C35H46F3N5O8S/c1-21-18-43(22(2)20-44)33(45)29-17-28(40-34(46)39-27-12-10-26(11-13-27)35(36,37)38)14-15-30(29)50-23(3)9-7-8-16-49-31(21)19-42(6)52(47,48)32-24(4)41-51-25(32)5/h10-15,17,21-23,31,44H,7-9,16,18-20H2,1-6H3,(H2,39,40,46)/t21-,22-,23-,31+/m0/s1.

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

1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 753.84 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9S,10S)-9-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44618040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).