benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid

C98H126N4O27 — CID 163929640

IUPACbenzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid
SMILESC=CCC(=O)C(CC(=O)CCc1ccccc1)C(=O)OC.C=CCC(=O)CC(=O)OC.C=CCC(N)C(CC(=O)CCc1ccccc1)C(=O)OC.C=CCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.C=CCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)OC.C=CCC1NC(=O)OC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO6.C20H27NO6.C17H23NO3.C17H20O4.C16H17NO5.C7H10O3/c1-6-10-17(22-20(25)28-21(2,3)4)16(19(24)26-5)13-18(23)27-14-15-11-8-7-9-12-15;1-5-9-16(21-19(25)27-20(2,3)4)15(18(23)24)12-17(22)26-13-14-10-7-6-8-11-14;1-3-7-16(18)15(17(20)21-2)12-14(19)11-10-13-8-5-4-6-9-13;1-3-7-16(19)15(17(20)21-2)12-14(18)11-10-13-8-5-4-6-9-13;1-2-6-13-12(15(19)22-16(20)17-13)9-14(18)21-10-11-7-4-3-5-8-11;1-3-4-6(8)5-7(9)10-2/h6-9,11-12,16-17H,1,10,13-14H2,2-5H3,(H,22,25);5-8,10-11,15-16H,1,9,12-13H2,2-4H3,(H,21,25)(H,23,24);3-6,8-9,15-16H,1,7,10-12,18H2,2H3;3-6,8-9,15H,1,7,10-12H2,2H3;2-5,7-8,12-13H,1,6,9-10H2,(H,17,20);3H,1,4-5H2,2H3
InChIKeyRHPFQXXEUFXVJC-UHFFFAOYSA-N
MW1792.09 g/mol
LogP14.09
Rot. Bonds46

About benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid

benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid (PubChem CID 163929640) has the molecular formula C98H126N4O27 and a molecular weight of 1792.09 g/mol. Its IUPAC name is benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid.

Molecular Properties

Compound Namebenzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid
PubChem CID163929640
Molecular FormulaC98H126N4O27
Molecular Weight1792.09 g/mol
Exact Mass1790.86
IUPAC Namebenzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid
SMILESC=CCC(=O)C(CC(=O)CCc1ccccc1)C(=O)OC.C=CCC(=O)CC(=O)OC.C=CCC(N)C(CC(=O)CCc1ccccc1)C(=O)OC.C=CCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.C=CCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)OC.C=CCC1NC(=O)OC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO6.C20H27NO6.C17H23NO3.C17H20O4.C16H17NO5.C7H10O3/c1-6-10-17(22-20(25)28-21(2,3)4)16(19(24)26-5)13-18(23)27-14-15-11-8-7-9-12-15;1-5-9-16(21-19(25)27-20(2,3)4)15(18(23)24)12-17(22)26-13-14-10-7-6-8-11-14;1-3-7-16(18)15(17(20)21-2)12-14(19)11-10-13-8-5-4-6-9-13;1-3-7-16(19)15(17(20)21-2)12-14(18)11-10-13-8-5-4-6-9-13;1-2-6-13-12(15(19)22-16(20)17-13)9-14(18)21-10-11-7-4-3-5-8-11;1-3-4-6(8)5-7(9)10-2/h6-9,11-12,16-17H,1,10,13-14H2,2-5H3,(H,22,25);5-8,10-11,15-16H,1,9,12-13H2,2-4H3,(H,21,25)(H,23,24);3-6,8-9,15-16H,1,7,10-12,18H2,2H3;3-6,8-9,15H,1,7,10-12H2,2H3;2-5,7-8,12-13H,1,6,9-10H2,(H,17,20);3H,1,4-5H2,2H3
InChIKeyRHPFQXXEUFXVJC-UHFFFAOYSA-N
XLogP14.09
TPSA447.76 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds46
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.09
LogP ≤ 514.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid with MolForge

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Related Compounds

4-O-benzyl 1-O-methyl 2-(1-aminopentyl)butanedioate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]butanedioate;4-O-benzyl 1-O-methyl 2-pentanoylbutanedioate;ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate;methyl 3-oxoheptanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)heptanoic acid
CID 163772033
1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11227258
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
CID 71527412
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid?
The IUPAC name of benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid (CID 163929640) is benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid.
What is the SMILES notation for benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid?
The canonical SMILES for benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid is C=CCC(=O)C(CC(=O)CCc1ccccc1)C(=O)OC.C=CCC(=O)CC(=O)OC.C=CCC(N)C(CC(=O)CCc1ccccc1)C(=O)OC.C=CCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)O.C=CCC(NC(=O)OC(C)(C)C)C(CC(=O)OCc1ccccc1)C(=O)OC.C=CCC1NC(=O)OC(=O)C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid?
The InChIKey is RHPFQXXEUFXVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6.C20H27NO6.C17H23NO3.C17H20O4.C16H17NO5.C7H10O3/c1-6-10-17(22-20(25)28-21(2,3)4)16(19(24)26-5)13-18(23)27-14-15-11-8-7-9-12-15;1-5-9-16(21-19(25)27-20(2,3)4)15(18(23)24)12-17(22)26-13-14-10-7-6-8-11-14;1-3-7-16(18)15(17(20)21-2)12-14(19)11-10-13-8-5-4-6-9-13;1-3-7-16(19)15(17(20)21-2)12-14(18)11-10-13-8-5-4-6-9-13;1-2-6-13-12(15(19)22-16(20)17-13)9-14(18)21-10-11-7-4-3-5-8-11;1-3-4-6(8)5-7(9)10-2/h6-9,11-12,16-17H,1,10,13-14H2,2-5H3,(H,22,25);5-8,10-11,15-16H,1,9,12-13H2,2-4H3,(H,21,25)(H,23,24);3-6,8-9,15-16H,1,7,10-12,18H2,2H3;3-6,8-9,15H,1,7,10-12H2,2H3;2-5,7-8,12-13H,1,6,9-10H2,(H,17,20);3H,1,4-5H2,2H3.
What are the key properties of benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid?
benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid has a molecular weight of 1792.09 g/mol, XLogP of 14.09, 46 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,6-dioxo-4-prop-2-enyl-1,3-oxazinan-5-yl)acetate;4-O-benzyl 1-O-methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]butanedioate;methyl 3-amino-2-(2-oxo-4-phenylbutyl)hex-5-enoate;methyl 3-oxohex-5-enoate;methyl 3-oxo-2-(2-oxo-4-phenylbutyl)hex-5-enoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxo-2-phenylmethoxyethyl)hex-5-enoic acid is sourced from PubChem (CID 163929640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).