(2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate

C165H168ClN17O52S4 — CID 158710696

IUPAC(2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate
SMILESC/C(=C\c1ccc(C)cc1)C(=O)O.C=CCOC(=O)c1ccc(NC(=O)c2ccc(N)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)[C@@H](C)CC#N)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.CC(=O)c1ccc([N+](=O)[O-])cc1.C[C@@H](CC#N)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C43H41N5O13S.C36H38N4O10S.C31H31N3O11S.C25H28N2O7.C11H12O2.C8H7NO3.C6H4ClNO4S.C5H7NO2/c1-6-23-59-37-32(42(51)46-34-19-18-33(43(52)61-25-8-3)38(39(34)57-4)60-24-7-2)17-20-35(40(37)58-5)47-62(55,56)31-15-11-29(12-16-31)45-41(50)28(21-22-44)26-36(49)27-9-13-30(14-10-27)48(53)54;1-7-20-48-30-26(35(42)39-28-16-15-27(36(43)50-22-9-3)31(32(28)46-5)49-21-8-2)14-17-29(33(30)47-6)40-51(44,45)25-12-10-24(11-13-25)38-34(41)23(4)18-19-37;1-6-17-43-26-22(13-16-25(29(26)42-5)33-46(39,40)21-11-9-20(10-12-21)34(37)38)30(35)32-24-15-14-23(31(36)45-19-8-3)27(28(24)41-4)44-18-7-2;1-6-13-32-20-16(9-11-18(26)22(20)30-4)24(28)27-19-12-10-17(25(29)34-15-8-3)21(23(19)31-5)33-14-7-2;1-8-3-5-10(6-4-8)7-9(2)11(12)13;1-6(10)7-2-4-8(5-3-7)9(11)12;7-13(11,12)6-3-1-5(2-4-6)8(9)10;1-4(2-3-6)5(7)8/h6-20,28,47H,1-3,21,23-26H2,4-5H3,(H,45,50)(H,46,51);7-17,23,40H,1-3,18,20-22H2,4-6H3,(H,38,41)(H,39,42);6-16,33H,1-3,17-19H2,4-5H3,(H,32,35);6-12H,1-3,13-15,26H2,4-5H3,(H,27,28);3-7H,1-2H3,(H,12,13);2-5H,1H3;1-4H;4H,2H2,1H3,(H,7,8)/b;;;;9-7+;;;/t;23-;;;;;;4-/m.0.....0/s1
InChIKeyIIRHXURELWRCCN-LNBRPZHSSA-N
MW3384.95 g/mol
LogP28.17
Rot. Bonds80

About (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate

(2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate (PubChem CID 158710696) has the molecular formula C165H168ClN17O52S4 and a molecular weight of 3384.95 g/mol. Its IUPAC name is (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Name(2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate
PubChem CID158710696
Molecular FormulaC165H168ClN17O52S4
Molecular Weight3384.95 g/mol
Exact Mass3381.96
IUPAC Name(2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate
SMILESC/C(=C\c1ccc(C)cc1)C(=O)O.C=CCOC(=O)c1ccc(NC(=O)c2ccc(N)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)[C@@H](C)CC#N)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.CC(=O)c1ccc([N+](=O)[O-])cc1.C[C@@H](CC#N)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C43H41N5O13S.C36H38N4O10S.C31H31N3O11S.C25H28N2O7.C11H12O2.C8H7NO3.C6H4ClNO4S.C5H7NO2/c1-6-23-59-37-32(42(51)46-34-19-18-33(43(52)61-25-8-3)38(39(34)57-4)60-24-7-2)17-20-35(40(37)58-5)47-62(55,56)31-15-11-29(12-16-31)45-41(50)28(21-22-44)26-36(49)27-9-13-30(14-10-27)48(53)54;1-7-20-48-30-26(35(42)39-28-16-15-27(36(43)50-22-9-3)31(32(28)46-5)49-21-8-2)14-17-29(33(30)47-6)40-51(44,45)25-12-10-24(11-13-25)38-34(41)23(4)18-19-37;1-6-17-43-26-22(13-16-25(29(26)42-5)33-46(39,40)21-11-9-20(10-12-21)34(37)38)30(35)32-24-15-14-23(31(36)45-19-8-3)27(28(24)41-4)44-18-7-2;1-6-13-32-20-16(9-11-18(26)22(20)30-4)24(28)27-19-12-10-17(25(29)34-15-8-3)21(23(19)31-5)33-14-7-2;1-8-3-5-10(6-4-8)7-9(2)11(12)13;1-6(10)7-2-4-8(5-3-7)9(11)12;7-13(11,12)6-3-1-5(2-4-6)8(9)10;1-4(2-3-6)5(7)8/h6-20,28,47H,1-3,21,23-26H2,4-5H3,(H,45,50)(H,46,51);7-17,23,40H,1-3,18,20-22H2,4-6H3,(H,38,41)(H,39,42);6-16,33H,1-3,17-19H2,4-5H3,(H,32,35);6-12H,1-3,13-15,26H2,4-5H3,(H,27,28);3-7H,1-2H3,(H,12,13);2-5H,1H3;1-4H;4H,2H2,1H3,(H,7,8)/b;;;;9-7+;;;/t;23-;;;;;;4-/m.0.....0/s1
InChIKeyIIRHXURELWRCCN-LNBRPZHSSA-N
XLogP28.17
TPSA978.82 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds80
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003384.95
LogP ≤ 528.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate?
The IUPAC name of (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate (CID 158710696) is (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate.
What is the SMILES notation for (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate?
The canonical SMILES for (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate is C/C(=C\c1ccc(C)cc1)C(=O)O.C=CCOC(=O)c1ccc(NC(=O)c2ccc(N)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(NC(=O)[C@@H](C)CC#N)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.C=CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.CC(=O)c1ccc([N+](=O)[O-])cc1.C[C@@H](CC#N)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate?
The InChIKey is IIRHXURELWRCCN-LNBRPZHSSA-N. The full InChI is InChI=1S/C43H41N5O13S.C36H38N4O10S.C31H31N3O11S.C25H28N2O7.C11H12O2.C8H7NO3.C6H4ClNO4S.C5H7NO2/c1-6-23-59-37-32(42(51)46-34-19-18-33(43(52)61-25-8-3)38(39(34)57-4)60-24-7-2)17-20-35(40(37)58-5)47-62(55,56)31-15-11-29(12-16-31)45-41(50)28(21-22-44)26-36(49)27-9-13-30(14-10-27)48(53)54;1-7-20-48-30-26(35(42)39-28-16-15-27(36(43)50-22-9-3)31(32(28)46-5)49-21-8-2)14-17-29(33(30)47-6)40-51(44,45)25-12-10-24(11-13-25)38-34(41)23(4)18-19-37;1-6-17-43-26-22(13-16-25(29(26)42-5)33-46(39,40)21-11-9-20(10-12-21)34(37)38)30(35)32-24-15-14-23(31(36)45-19-8-3)27(28(24)41-4)44-18-7-2;1-6-13-32-20-16(9-11-18(26)22(20)30-4)24(28)27-19-12-10-17(25(29)34-15-8-3)21(23(19)31-5)33-14-7-2;1-8-3-5-10(6-4-8)7-9(2)11(12)13;1-6(10)7-2-4-8(5-3-7)9(11)12;7-13(11,12)6-3-1-5(2-4-6)8(9)10;1-4(2-3-6)5(7)8/h6-20,28,47H,1-3,21,23-26H2,4-5H3,(H,45,50)(H,46,51);7-17,23,40H,1-3,18,20-22H2,4-6H3,(H,38,41)(H,39,42);6-16,33H,1-3,17-19H2,4-5H3,(H,32,35);6-12H,1-3,13-15,26H2,4-5H3,(H,27,28);3-7H,1-2H3,(H,12,13);2-5H,1H3;1-4H;4H,2H2,1H3,(H,7,8)/b;;;;9-7+;;;/t;23-;;;;;;4-/m.0.....0/s1.
What are the key properties of (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate?
(2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate has a molecular weight of 3384.95 g/mol, XLogP of 28.17, 80 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyano-2-methylpropanoic acid;(E)-2-methyl-3-(4-methylphenyl)prop-2-enoic acid;4-nitrobenzenesulfonyl chloride;1-(4-nitrophenyl)ethanone;prop-2-enyl 4-[(4-amino-3-methoxy-2-prop-2-enoxybenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2R)-2-(cyanomethyl)-4-(4-nitrophenyl)-4-oxobutanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-methylpropanoyl]amino]phenyl]sulfonylamino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate;prop-2-enyl 3-methoxy-4-[[3-methoxy-4-[(4-nitrophenyl)sulfonylamino]-2-prop-2-enoxybenzoyl]amino]-2-prop-2-enoxybenzoate is sourced from PubChem (CID 158710696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).