[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate

C37H45N5O10S — CID 89477966

IUPAC[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(C4C=CC(OC(=O)N5CCOCC5)=CC4)no3)n2)cc1
InChIInChI=1S/C37H45N5O10S/c1-23(2)53(46,47)27-15-11-25(12-16-27)29-22-38-32(42(34(44)50-36(3,4)5)35(45)51-37(6,7)8)31(39-29)30-21-28(40-52-30)24-9-13-26(14-10-24)49-33(43)41-17-19-48-20-18-41/h9,11-16,21-24H,10,17-20H2,1-8H3
InChIKeyBPPWEODQZNZKBZ-UHFFFAOYSA-N
MW751.86 g/mol
LogP7.05
Rot. Bonds7

About [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate

[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate (PubChem CID 89477966) has the molecular formula C37H45N5O10S and a molecular weight of 751.86 g/mol. Its IUPAC name is [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate
PubChem CID89477966
Molecular FormulaC37H45N5O10S
Molecular Weight751.86 g/mol
Exact Mass751.29
IUPAC Name[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(C4C=CC(OC(=O)N5CCOCC5)=CC4)no3)n2)cc1
InChIInChI=1S/C37H45N5O10S/c1-23(2)53(46,47)27-15-11-25(12-16-27)29-22-38-32(42(34(44)50-36(3,4)5)35(45)51-37(6,7)8)31(39-29)30-21-28(40-52-30)24-9-13-26(14-10-24)49-33(43)41-17-19-48-20-18-41/h9,11-16,21-24H,10,17-20H2,1-8H3
InChIKeyBPPWEODQZNZKBZ-UHFFFAOYSA-N
XLogP7.05
TPSA180.56 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.86
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

5-(4-Isopropylsulfonylphenyl)-3-[3-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-5-yl]pyrazin-2-amine
CID 71537083
3-(3-Phenyl-1,2-oxazol-5-yl)-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 155514391
5-(4-isopropylsulfonylphenyl)-3-[3-[4-[(3R)-morpholin-3-yl]phenyl]isoxazol-5-yl]pyrazin-2-amine
CID 71515494
2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol
CID 59471727
3-[3-[2-Fluoro-4-[(fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 46831726
3-[3-[2-Fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 46831990
3-[3-[2-Fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 59471676
3-[3-[2-Fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 59471707
3-[3-[4-[(Fluoromethylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 59471896
3-[3-[4-[(2-Fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 59471931
3-[3-[4-[(1-Fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
CID 59471938
tert-butyl N-[[4-[5-[3-[bis(tert-butoxycarbonyl)amino]-6-(4-tetrahydrofuran-3-ylsulfonylphenyl)pyrazin-2-yl]isoxazol-3-yl]-3-fluoro-phenyl]methyl]-N-methyl-carbamate
CID 59472412

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate?
The IUPAC name of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate (CID 89477966) is [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate.
What is the SMILES notation for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate?
The canonical SMILES for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(C4C=CC(OC(=O)N5CCOCC5)=CC4)no3)n2)cc1.
What is the InChIKey of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate?
The InChIKey is BPPWEODQZNZKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O10S/c1-23(2)53(46,47)27-15-11-25(12-16-27)29-22-38-32(42(34(44)50-36(3,4)5)35(45)51-37(6,7)8)31(39-29)30-21-28(40-52-30)24-9-13-26(14-10-24)49-33(43)41-17-19-48-20-18-41/h9,11-16,21-24H,10,17-20H2,1-8H3.
What are the key properties of [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate?
[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate has a molecular weight of 751.86 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl] morpholine-4-carboxylate is sourced from PubChem (CID 89477966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).