methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate

C38H36N6O5S — CID 168750934

IUPACmethyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
SMILES[H]N=S(=O)(c1cnn2c1OC[C@@H](NC(=O)OC)C2)N(C(=O)Nc1c2c(cc3c1CC3)CC2)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H36N6O5S/c1-48-37(46)41-30-23-43-35(49-24-30)33(22-40-43)50(39,47)44(36(45)42-34-31-19-17-25(31)21-26-18-20-32(26)34)38(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,21-22,30,39H,17-20,23-24H2,1H3,(H,41,46)(H,42,45)/t30-,50?/m0/s1
InChIKeyXBPFOZJZUYTCBJ-ZKHQRSHRSA-N
MW688.81 g/mol
LogP6.04
Rot. Bonds8

About methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate

methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate (PubChem CID 168750934) has the molecular formula C38H36N6O5S and a molecular weight of 688.81 g/mol. Its IUPAC name is methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
PubChem CID168750934
Molecular FormulaC38H36N6O5S
Molecular Weight688.81 g/mol
Exact Mass688.25
IUPAC Namemethyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
SMILES[H]N=S(=O)(c1cnn2c1OC[C@@H](NC(=O)OC)C2)N(C(=O)Nc1c2c(cc3c1CC3)CC2)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H36N6O5S/c1-48-37(46)41-30-23-43-35(49-24-30)33(22-40-43)50(39,47)44(36(45)42-34-31-19-17-25(31)21-26-18-20-32(26)34)38(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,21-22,30,39H,17-20,23-24H2,1H3,(H,41,46)(H,42,45)/t30-,50?/m0/s1
InChIKeyXBPFOZJZUYTCBJ-ZKHQRSHRSA-N
XLogP6.04
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
The IUPAC name of methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate (CID 168750934) is methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
The canonical SMILES for methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate is [H]N=S(=O)(c1cnn2c1OC[C@@H](NC(=O)OC)C2)N(C(=O)Nc1c2c(cc3c1CC3)CC2)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
The InChIKey is XBPFOZJZUYTCBJ-ZKHQRSHRSA-N. The full InChI is InChI=1S/C38H36N6O5S/c1-48-37(46)41-30-23-43-35(49-24-30)33(22-40-43)50(39,47)44(36(45)42-34-31-19-17-25(31)21-26-18-20-32(26)34)38(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-16,21-22,30,39H,17-20,23-24H2,1H3,(H,41,46)(H,42,45)/t30-,50?/m0/s1.
What are the key properties of methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate?
methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate has a molecular weight of 688.81 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6S)-3-[[2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienylcarbamoyl(trityl)amino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate is sourced from PubChem (CID 168750934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).