1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea

C39H39N5O4S — CID 165370103

IUPAC1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
SMILESCOC[C@H]1Cn2ncc(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3[C@@H](C)C5)CCC4)c2O1
InChIInChI=1S/C39H39N5O4S/c1-26-21-28-22-27-13-12-20-33(27)36(35(26)28)41-38(45)42-49(46,34-23-40-44-24-32(25-47-2)48-37(34)44)43-39(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-19,22-23,26,32H,12-13,20-21,24-25H2,1-2H3,(H2,41,42,43,45,46)/t26-,32+,49?/m0/s1
InChIKeyXKRSWFADNCEYTR-ZYPHOGOPSA-N
MW673.84 g/mol
LogP6.99
Rot. Bonds9

About 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea

1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea (PubChem CID 165370103) has the molecular formula C39H39N5O4S and a molecular weight of 673.84 g/mol. Its IUPAC name is 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea.

Molecular Properties

Compound Name1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
PubChem CID165370103
Molecular FormulaC39H39N5O4S
Molecular Weight673.84 g/mol
Exact Mass673.27
IUPAC Name1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
SMILESCOC[C@H]1Cn2ncc(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3[C@@H](C)C5)CCC4)c2O1
InChIInChI=1S/C39H39N5O4S/c1-26-21-28-22-27-13-12-20-33(27)36(35(26)28)41-38(45)42-49(46,34-23-40-44-24-32(25-47-2)48-37(34)44)43-39(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-19,22-23,26,32H,12-13,20-21,24-25H2,1-2H3,(H2,41,42,43,45,46)/t26-,32+,49?/m0/s1
InChIKeyXKRSWFADNCEYTR-ZYPHOGOPSA-N
XLogP6.99
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
The IUPAC name of 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea (CID 165370103) is 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea.
What is the SMILES notation for 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
The canonical SMILES for 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea is COC[C@H]1Cn2ncc(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(cc5c3[C@@H](C)C5)CCC4)c2O1.
What is the InChIKey of 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
The InChIKey is XKRSWFADNCEYTR-ZYPHOGOPSA-N. The full InChI is InChI=1S/C39H39N5O4S/c1-26-21-28-22-27-13-12-20-33(27)36(35(26)28)41-38(45)42-49(46,34-23-40-44-24-32(25-47-2)48-37(34)44)43-39(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-19,22-23,26,32H,12-13,20-21,24-25H2,1-2H3,(H2,41,42,43,45,46)/t26-,32+,49?/m0/s1.
What are the key properties of 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea?
1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea has a molecular weight of 673.84 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-[(2R)-2-(methoxymethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-N-tritylsulfonimidoyl]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea is sourced from PubChem (CID 165370103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).