tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate

C40H48FN5O10S — CID 59472412

IUPACtert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H48FN5O10S/c1-38(2,3)53-35(47)45(10)22-24-11-16-28(29(41)19-24)30-20-32(56-44-30)33-34(46(36(48)54-39(4,5)6)37(49)55-40(7,8)9)42-21-31(43-33)25-12-14-26(15-13-25)57(50,51)27-17-18-52-23-27/h11-16,19-21,27H,17-18,22-23H2,1-10H3
InChIKeyKQDHXKFNEGJNAT-UHFFFAOYSA-N
MW809.91 g/mol
LogP8.21
Rot. Bonds8

About tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate (PubChem CID 59472412) has the molecular formula C40H48FN5O10S and a molecular weight of 809.91 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
PubChem CID59472412
Molecular FormulaC40H48FN5O10S
Molecular Weight809.91 g/mol
Exact Mass809.31
IUPAC Nametert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H48FN5O10S/c1-38(2,3)53-35(47)45(10)22-24-11-16-28(29(41)19-24)30-20-32(56-44-30)33-34(46(36(48)54-39(4,5)6)37(49)55-40(7,8)9)42-21-31(43-33)25-12-14-26(15-13-25)57(50,51)27-17-18-52-23-27/h11-16,19-21,27H,17-18,22-23H2,1-10H3
InChIKeyKQDHXKFNEGJNAT-UHFFFAOYSA-N
XLogP8.21
TPSA180.56 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.91
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate (CID 59472412) is tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)on2)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
The InChIKey is KQDHXKFNEGJNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48FN5O10S/c1-38(2,3)53-35(47)45(10)22-24-11-16-28(29(41)19-24)30-20-32(56-44-30)33-34(46(36(48)54-39(4,5)6)37(49)55-40(7,8)9)42-21-31(43-33)25-12-14-26(15-13-25)57(50,51)27-17-18-52-23-27/h11-16,19-21,27H,17-18,22-23H2,1-10H3.
What are the key properties of tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate has a molecular weight of 809.91 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]-3-fluorophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59472412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).