(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C159H146Cl14F2N22O35S6 — CID 157195819

IUPAC(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCN(C)N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)NS(C)(=O)=O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2c(F)cccc2F)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc4c2CC=N4)C3)C(=O)O)c1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)s1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C29H24Cl2F2N2O6S.C29H25Cl2N3O6S.C28H28Cl2N6O5.C25H21Cl3N2O7S.C24H27Cl3N6O6S.C24H21Cl2N3O5S2/c1-42(40,41)18-5-2-4-16(12-18)13-24(29(38)39)34-28(37)26-21(30)14-17-15-35(11-10-19(17)27(26)31)25(36)9-8-20-22(32)6-3-7-23(20)33;1-41(39,40)18-5-2-4-16(12-18)13-24(29(37)38)33-27(35)25-22(30)14-17-15-34(11-9-19(17)26(25)31)28(36)21-6-3-7-23-20(21)8-10-32-23;29-20-13-18-15-36(23(38)8-7-17-5-1-2-6-22(17)37)12-9-19(18)25(30)24(20)26(39)34-21(27(40)41)14-32-28(33-16-31)35-10-3-4-11-35;1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13;1-32(2)30-24(31-40(3,38)39)28-11-18(23(36)37)29-21(34)19-17(26)10-14-12-33(9-8-16(14)20(19)27)22(35)13-4-6-15(25)7-5-13;1-12-4-5-18(36-12)23(32)29-7-6-14-13(11-29)9-15(25)19(20(14)26)22(31)28-16(24(33)34)10-27-21(30)17-3-2-8-35-17/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,34,37)(H,38,39);2-7,10,12,14,24H,8-9,11,13,15H2,1H3,(H,33,35)(H,37,38);1-2,5-8,13,21,37H,3-4,9-12,14-15H2,(H,32,33)(H,34,39)(H,40,41);2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34);4-7,10,18H,8-9,11-12H2,1-3H3,(H,29,34)(H,36,37)(H2,28,30,31);2-5,8-9,16H,6-7,10-11H2,1H3,(H,27,30)(H,28,31)(H,33,34)/b9-8+;;8-7+;;;/t2*24-;21-;19-;18-;16-/m000000/s1
InChIKeyAQFVHKQZRLCKMT-WACYLFCESA-N
MW3651.78 g/mol
LogP22.48
Rot. Bonds44

About (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 157195819) has the molecular formula C159H146Cl14F2N22O35S6 and a molecular weight of 3651.78 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID157195819
Molecular FormulaC159H146Cl14F2N22O35S6
Molecular Weight3651.78 g/mol
Exact Mass3642.43
IUPAC Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCN(C)N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)NS(C)(=O)=O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2c(F)cccc2F)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc4c2CC=N4)C3)C(=O)O)c1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)s1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C29H24Cl2F2N2O6S.C29H25Cl2N3O6S.C28H28Cl2N6O5.C25H21Cl3N2O7S.C24H27Cl3N6O6S.C24H21Cl2N3O5S2/c1-42(40,41)18-5-2-4-16(12-18)13-24(29(38)39)34-28(37)26-21(30)14-17-15-35(11-10-19(17)27(26)31)25(36)9-8-20-22(32)6-3-7-23(20)33;1-41(39,40)18-5-2-4-16(12-18)13-24(29(37)38)33-27(35)25-22(30)14-17-15-34(11-9-19(17)26(25)31)28(36)21-6-3-7-23-20(21)8-10-32-23;29-20-13-18-15-36(23(38)8-7-17-5-1-2-6-22(17)37)12-9-19(18)25(30)24(20)26(39)34-21(27(40)41)14-32-28(33-16-31)35-10-3-4-11-35;1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13;1-32(2)30-24(31-40(3,38)39)28-11-18(23(36)37)29-21(34)19-17(26)10-14-12-33(9-8-16(14)20(19)27)22(35)13-4-6-15(25)7-5-13;1-12-4-5-18(36-12)23(32)29-7-6-14-13(11-29)9-15(25)19(20(14)26)22(31)28-16(24(33)34)10-27-21(30)17-3-2-8-35-17/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,34,37)(H,38,39);2-7,10,12,14,24H,8-9,11,13,15H2,1H3,(H,33,35)(H,37,38);1-2,5-8,13,21,37H,3-4,9-12,14-15H2,(H,32,33)(H,34,39)(H,40,41);2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34);4-7,10,18H,8-9,11-12H2,1-3H3,(H,29,34)(H,36,37)(H2,28,30,31);2-5,8-9,16H,6-7,10-11H2,1H3,(H,27,30)(H,28,31)(H,33,34)/b9-8+;;8-7+;;;/t2*24-;21-;19-;18-;16-/m000000/s1
InChIKeyAQFVHKQZRLCKMT-WACYLFCESA-N
XLogP22.48
TPSA822.73 Ų
H-Bond Donors17
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003651.78
LogP ≤ 522.48
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 157195819) is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is CN(C)N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)NS(C)(=O)=O.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2c(F)cccc2F)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc4c2CC=N4)C3)C(=O)O)c1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)s1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)/C=C/c1ccccc1O)C2)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is AQFVHKQZRLCKMT-WACYLFCESA-N. The full InChI is InChI=1S/C29H24Cl2F2N2O6S.C29H25Cl2N3O6S.C28H28Cl2N6O5.C25H21Cl3N2O7S.C24H27Cl3N6O6S.C24H21Cl2N3O5S2/c1-42(40,41)18-5-2-4-16(12-18)13-24(29(38)39)34-28(37)26-21(30)14-17-15-35(11-10-19(17)27(26)31)25(36)9-8-20-22(32)6-3-7-23(20)33;1-41(39,40)18-5-2-4-16(12-18)13-24(29(37)38)33-27(35)25-22(30)14-17-15-34(11-9-19(17)26(25)31)28(36)21-6-3-7-23-20(21)8-10-32-23;29-20-13-18-15-36(23(38)8-7-17-5-1-2-6-22(17)37)12-9-19(18)25(30)24(20)26(39)34-21(27(40)41)14-32-28(33-16-31)35-10-3-4-11-35;1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13;1-32(2)30-24(31-40(3,38)39)28-11-18(23(36)37)29-21(34)19-17(26)10-14-12-33(9-8-16(14)20(19)27)22(35)13-4-6-15(25)7-5-13;1-12-4-5-18(36-12)23(32)29-7-6-14-13(11-29)9-15(25)19(20(14)26)22(31)28-16(24(33)34)10-27-21(30)17-3-2-8-35-17/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,34,37)(H,38,39);2-7,10,12,14,24H,8-9,11,13,15H2,1H3,(H,33,35)(H,37,38);1-2,5-8,13,21,37H,3-4,9-12,14-15H2,(H,32,33)(H,34,39)(H,40,41);2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34);4-7,10,18H,8-9,11-12H2,1-3H3,(H,29,34)(H,36,37)(H2,28,30,31);2-5,8-9,16H,6-7,10-11H2,1H3,(H,27,30)(H,28,31)(H,33,34)/b9-8+;;8-7+;;;/t2*24-;21-;19-;18-;16-/m000000/s1.
What are the key properties of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 3651.78 g/mol, XLogP of 22.48, 44 rotatable bonds, 17 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(2,2-dimethylhydrazinyl)-(methanesulfonamido)methylidene]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(3H-indole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-methylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 157195819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).