(3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid

C28H32BrN5O8 — CID 89477905

IUPAC(3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc([C@@H]3COCCN3C(=O)O)cc2)no1
InChIInChI=1S/C28H32BrN5O8/c1-27(2,3)40-25(37)34(26(38)41-28(4,5)6)23-22(31-21(29)14-30-23)20-13-18(32-42-20)16-7-9-17(10-8-16)19-15-39-12-11-33(19)24(35)36/h7-10,13-14,19H,11-12,15H2,1-6H3,(H,35,36)/t19-/m0/s1
InChIKeyPJAOZQYVTCXGAG-IBGZPJMESA-N
MW646.50 g/mol
LogP6.29
Rot. Bonds4

About (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid

(3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid (PubChem CID 89477905) has the molecular formula C28H32BrN5O8 and a molecular weight of 646.50 g/mol. Its IUPAC name is (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid
PubChem CID89477905
Molecular FormulaC28H32BrN5O8
Molecular Weight646.50 g/mol
Exact Mass645.14
IUPAC Name(3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc([C@@H]3COCCN3C(=O)O)cc2)no1
InChIInChI=1S/C28H32BrN5O8/c1-27(2,3)40-25(37)34(26(38)41-28(4,5)6)23-22(31-21(29)14-30-23)20-13-18(32-42-20)16-7-9-17(10-8-16)19-15-39-12-11-33(19)24(35)36/h7-10,13-14,19H,11-12,15H2,1-6H3,(H,35,36)/t19-/m0/s1
InChIKeyPJAOZQYVTCXGAG-IBGZPJMESA-N
XLogP6.29
TPSA157.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[5-bromo-3-[3-[4-[[[(3R)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 88996126
tert-butyl N-[3-[3-(4-cyanophenyl)-1,2-oxazol-5-yl]-5-[4-(N,S-dimethylsulfonimidoyl)phenyl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176600056
tert-butyl N-[3-[3-(3-methylphenyl)-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67425731
tert-butyl N-[3-[3-[4-(1-aminoethylideneamino)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176600065
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl N-[3-[3-[4-(aminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176600057
tert-butyl 3-[4-[6-[(6-methyl-3-pyridinyl)carbamoylamino]pyrazin-2-yl]phenyl]morpholine-4-carboxylate
CID 146346979
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
CID 123480261
CID 123480261
tert-butyl N-[8-bromo-6-[(3S)-3-methylmorpholin-4-yl]pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178009170
tert-butyl 3-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxylate
CID 75395416

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid (CID 89477905) is (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1cc(-c2ccc([C@@H]3COCCN3C(=O)O)cc2)no1.
What is the InChIKey of (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid?
The InChIKey is PJAOZQYVTCXGAG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32BrN5O8/c1-27(2,3)40-25(37)34(26(38)41-28(4,5)6)23-22(31-21(29)14-30-23)20-13-18(32-42-20)16-7-9-17(10-8-16)19-15-39-12-11-33(19)24(35)36/h7-10,13-14,19H,11-12,15H2,1-6H3,(H,35,36)/t19-/m0/s1.
What are the key properties of (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid?
(3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid has a molecular weight of 646.50 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 89477905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).