(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid

C111H150F5N11O30S — CID 160561738

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid
SMILESCCOC(=O)/C=C/[C@@H](C)C[C@@H]1CCNC1=O.COC(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)Cc1ccc(F)cc1.COC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc1ccc(F)cc1.COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1.COc1nc(OC)nc(OC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc2ccc(F)cc2)n1.Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)O)C(C)C)no1.O=S(=O)(O)O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28FN5O7.C21H25FN2O5.C20H23FN2O5.C17H23FO3.C16H22FNO3.C12H19NO3.H2O4S.4H2/c1-13(2)20(27-21(33)18-10-14(3)38-31-18)19(32)12-16(11-15-6-8-17(26)9-7-15)22(34)37-25-29-23(35-4)28-24(30-25)36-5;1-12(2)19(23-20(26)17-9-13(3)29-24-17)18(25)11-15(21(27)28-4)10-14-5-7-16(22)8-6-14;1-11(2)18(22-19(25)16-8-12(3)28-23-16)17(24)10-14(20(26)27)9-13-4-6-15(21)7-5-13;1-11(2)12(3)16(19)10-14(17(20)21-4)9-13-5-7-15(18)8-6-13;1-10(2)15(18)14(19)9-12(16(20)21-3)8-11-4-6-13(17)7-5-11;1-3-16-11(14)5-4-9(2)8-10-6-7-13-12(10)15;1-5(2,3)4;;;;/h6-10,13,16,20H,11-12H2,1-5H3,(H,27,33);5-9,12,15,19H,10-11H2,1-4H3,(H,23,26);4-8,11,14,18H,9-10H2,1-3H3,(H,22,25)(H,26,27);5-8,11-12,14H,9-10H2,1-4H3;4-7,10,12,15H,8-9,18H2,1-3H3;4-5,9-10H,3,6-8H2,1-2H3,(H,13,15);(H2,1,2,3,4);4*1H/b;;;;;5-4+;;;;;/t16-,20+;15-,19+;14-,18+;12-,14+;12-,15+;9-,10+;;;;;/m111011...../s1
InChIKeyASXIPINFSVDDJS-BFCKJGRNSA-N
MW2245.52 g/mol
LogP15.26
Rot. Bonds49

About (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid

(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid (PubChem CID 160561738) has the molecular formula C111H150F5N11O30S and a molecular weight of 2245.52 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid
PubChem CID160561738
Molecular FormulaC111H150F5N11O30S
Molecular Weight2245.52 g/mol
Exact Mass2244.02
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid
SMILESCCOC(=O)/C=C/[C@@H](C)C[C@@H]1CCNC1=O.COC(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)Cc1ccc(F)cc1.COC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc1ccc(F)cc1.COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1.COc1nc(OC)nc(OC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc2ccc(F)cc2)n1.Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)O)C(C)C)no1.O=S(=O)(O)O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28FN5O7.C21H25FN2O5.C20H23FN2O5.C17H23FO3.C16H22FNO3.C12H19NO3.H2O4S.4H2/c1-13(2)20(27-21(33)18-10-14(3)38-31-18)19(32)12-16(11-15-6-8-17(26)9-7-15)22(34)37-25-29-23(35-4)28-24(30-25)36-5;1-12(2)19(23-20(26)17-9-13(3)29-24-17)18(25)11-15(21(27)28-4)10-14-5-7-16(22)8-6-14;1-11(2)18(22-19(25)16-8-12(3)28-23-16)17(24)10-14(20(26)27)9-13-4-6-15(21)7-5-13;1-11(2)12(3)16(19)10-14(17(20)21-4)9-13-5-7-15(18)8-6-13;1-10(2)15(18)14(19)9-12(16(20)21-3)8-11-4-6-13(17)7-5-11;1-3-16-11(14)5-4-9(2)8-10-6-7-13-12(10)15;1-5(2,3)4;;;;/h6-10,13,16,20H,11-12H2,1-5H3,(H,27,33);5-9,12,15,19H,10-11H2,1-4H3,(H,23,26);4-8,11,14,18H,9-10H2,1-3H3,(H,22,25)(H,26,27);5-8,11-12,14H,9-10H2,1-4H3;4-7,10,12,15H,8-9,18H2,1-3H3;4-5,9-10H,3,6-8H2,1-2H3,(H,13,15);(H2,1,2,3,4);4*1H/b;;;;;5-4+;;;;;/t16-,20+;15-,19+;14-,18+;12-,14+;12-,15+;9-,10+;;;;;/m111011...../s1
InChIKeyASXIPINFSVDDJS-BFCKJGRNSA-N
XLogP15.26
TPSA606.39 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds49
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002245.52
LogP ≤ 515.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid with MolForge

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Related Compounds

ethyl (E,4S)-4-[[(2R,5R)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 169446224
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R,5S)-6,7,7,7-tetradeuterio-2-[(4-fluorophenyl)methyl]-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-6-(trideuteriomethyl)heptanoyl]amino]pent-2-enoate
CID 171714120
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-7-[[(E,2S)-4-methylsulfonyl-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127052717
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 59728769
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127048321
ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
CID 15959296
ethyl 4-[[3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 78412248
ethyl 4-[[3-(4-fluorophenyl)-2-[methyl-[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 85124459
ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11693286
N-[(2S)-1-[[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopiperidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58593528

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid (CID 160561738) is (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid is CCOC(=O)/C=C/[C@@H](C)C[C@@H]1CCNC1=O.COC(=O)[C@@H](CC(=O)[C@@H](C)C(C)C)Cc1ccc(F)cc1.COC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc1ccc(F)cc1.COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1.COc1nc(OC)nc(OC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc2ccc(F)cc2)n1.Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)O)C(C)C)no1.O=S(=O)(O)O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid?
The InChIKey is ASXIPINFSVDDJS-BFCKJGRNSA-N. The full InChI is InChI=1S/C25H28FN5O7.C21H25FN2O5.C20H23FN2O5.C17H23FO3.C16H22FNO3.C12H19NO3.H2O4S.4H2/c1-13(2)20(27-21(33)18-10-14(3)38-31-18)19(32)12-16(11-15-6-8-17(26)9-7-15)22(34)37-25-29-23(35-4)28-24(30-25)36-5;1-12(2)19(23-20(26)17-9-13(3)29-24-17)18(25)11-15(21(27)28-4)10-14-5-7-16(22)8-6-14;1-11(2)18(22-19(25)16-8-12(3)28-23-16)17(24)10-14(20(26)27)9-13-4-6-15(21)7-5-13;1-11(2)12(3)16(19)10-14(17(20)21-4)9-13-5-7-15(18)8-6-13;1-10(2)15(18)14(19)9-12(16(20)21-3)8-11-4-6-13(17)7-5-11;1-3-16-11(14)5-4-9(2)8-10-6-7-13-12(10)15;1-5(2,3)4;;;;/h6-10,13,16,20H,11-12H2,1-5H3,(H,27,33);5-9,12,15,19H,10-11H2,1-4H3,(H,23,26);4-8,11,14,18H,9-10H2,1-3H3,(H,22,25)(H,26,27);5-8,11-12,14H,9-10H2,1-4H3;4-7,10,12,15H,8-9,18H2,1-3H3;4-5,9-10H,3,6-8H2,1-2H3,(H,13,15);(H2,1,2,3,4);4*1H/b;;;;;5-4+;;;;;/t16-,20+;15-,19+;14-,18+;12-,14+;12-,15+;9-,10+;;;;;/m111011...../s1.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid?
(4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid has a molecular weight of 2245.52 g/mol, XLogP of 15.26, 49 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl) (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;ethyl (E,4S)-4-methyl-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate;(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoic acid;methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-5,6-dimethyl-4-oxoheptanoate;methyl (2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoate;molecular hydrogen;sulfuric acid is sourced from PubChem (CID 160561738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).