(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid

C163H154Cl12FN33O31S — CID 158443041

IUPAC(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
SMILESCC1=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)OC2CC=CC=C12.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.C[C@@H]1CCCN(C(NC#N)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CNC(N)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2
InChIInChI=1S/C30H32Cl2N6O5.C29H23Cl2N7O4.C29H30Cl2N6O5.C28H23Cl2N3O7S.C24H22Cl2N6O5.C23H24Cl2FN5O5/c1-17-3-2-8-38(14-17)30(35-16-33)34-13-23(29(41)42)36-27(39)25-22(31)11-20-15-37(9-6-21(20)26(25)32)28(40)19-5-4-18-7-10-43-24(18)12-19;30-20-11-16-14-37(28(40)22-12-17-5-3-4-9-38(17)36-22)10-8-18(16)25(31)24(20)27(39)35-23(29(41)42)13-32-26-19-6-1-2-7-21(19)33-15-34-26;1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;25-16-7-14-10-32(22(34)13-2-1-12-4-6-37-18(12)8-13)5-3-15(14)20(26)19(16)21(33)31-17(23(35)36)9-29-24(28)30-11-27;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h4-5,7,10-12,17,23,30,34-35H,2-3,6,8-9,13-15H2,1H3,(H,36,39)(H,41,42);1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);2-3,6,12,21-22H,4-5,7-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-2,4,6-8,17,24,29-30H,3,5,9-10,28H2,(H,31,33)(H,35,36);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t17-,23+,30?;23-;21-,22?;22-;17-,24?;18-,19?/m100000/s1
InChIKeyHDAYOSBQLMEEQP-MHKCAQMPSA-N
MW3547.73 g/mol
LogP19.74
Rot. Bonds48

About (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid

(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid (PubChem CID 158443041) has the molecular formula C163H154Cl12FN33O31S and a molecular weight of 3547.73 g/mol. Its IUPAC name is (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
PubChem CID158443041
Molecular FormulaC163H154Cl12FN33O31S
Molecular Weight3547.73 g/mol
Exact Mass3539.75
IUPAC Name(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
SMILESCC1=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)OC2CC=CC=C12.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.C[C@@H]1CCCN(C(NC#N)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CNC(N)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2
InChIInChI=1S/C30H32Cl2N6O5.C29H23Cl2N7O4.C29H30Cl2N6O5.C28H23Cl2N3O7S.C24H22Cl2N6O5.C23H24Cl2FN5O5/c1-17-3-2-8-38(14-17)30(35-16-33)34-13-23(29(41)42)36-27(39)25-22(31)11-20-15-37(9-6-21(20)26(25)32)28(40)19-5-4-18-7-10-43-24(18)12-19;30-20-11-16-14-37(28(40)22-12-17-5-3-4-9-38(17)36-22)10-8-18(16)25(31)24(20)27(39)35-23(29(41)42)13-32-26-19-6-1-2-7-21(19)33-15-34-26;1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;25-16-7-14-10-32(22(34)13-2-1-12-4-6-37-18(12)8-13)5-3-15(14)20(26)19(16)21(33)31-17(23(35)36)9-29-24(28)30-11-27;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h4-5,7,10-12,17,23,30,34-35H,2-3,6,8-9,13-15H2,1H3,(H,36,39)(H,41,42);1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);2-3,6,12,21-22H,4-5,7-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-2,4,6-8,17,24,29-30H,3,5,9-10,28H2,(H,31,33)(H,35,36);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t17-,23+,30?;23-;21-,22?;22-;17-,24?;18-,19?/m100000/s1
InChIKeyHDAYOSBQLMEEQP-MHKCAQMPSA-N
XLogP19.74
TPSA927.79 Ų
H-Bond Donors23
H-Bond Acceptors43
Rotatable Bonds48
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003547.73
LogP ≤ 519.74
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethyl]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
CID 158353196
(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 162069453
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methylsulfonyl-5-oxoimidazolidin-1-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid
CID 160864245
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
CID 163544759
(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-4-methoxybutylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[1-(cyanoamino)-3-(5-methyl-1,2-oxazol-3-yl)propylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 160606267
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-methylsulfonylhexanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
CID 158740983
(2S)-3-[3-(1-acetamidoethyl)phenyl]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methyl-4-methylsulfonylfuran-2-yl)propanoic acid;(2S)-3-[[(cyanoamino)-[2-hydroxyethyl(propyl)amino]methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[1-(cyanoamino)pentylideneamino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 163916094
(2S)-3-amino-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]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;[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methylidenecyanamide
CID 161268481
(2S)-2-[[4-[3-(1-benzofuran-6-yl)propanoyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[1,3-dichloro-6-[3-(furan-2-yl)propanoyl]naphthalene-2-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 158669605
(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
CID 159822010
(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(8-hydroxyimidazo[1,2-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(indolizine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(5-chlorothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 159261149
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 11965430

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid?
The IUPAC name of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid (CID 158443041) is (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid is CC1=C(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](C/N=C(\NC#N)N4CCCC4)C(=O)O)c3Cl)C2)OC2CC=CC=C12.CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.C[C@@H]1CCCN(C(NC#N)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)C1.N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.N#CNC(N)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.O=C(N[C@@H](CNc1ncnc2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2.
What is the InChIKey of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid?
The InChIKey is HDAYOSBQLMEEQP-MHKCAQMPSA-N. The full InChI is InChI=1S/C30H32Cl2N6O5.C29H23Cl2N7O4.C29H30Cl2N6O5.C28H23Cl2N3O7S.C24H22Cl2N6O5.C23H24Cl2FN5O5/c1-17-3-2-8-38(14-17)30(35-16-33)34-13-23(29(41)42)36-27(39)25-22(31)11-20-15-37(9-6-21(20)26(25)32)28(40)19-5-4-18-7-10-43-24(18)12-19;30-20-11-16-14-37(28(40)22-12-17-5-3-4-9-38(17)36-22)10-8-18(16)25(31)24(20)27(39)35-23(29(41)42)13-32-26-19-6-1-2-7-21(19)33-15-34-26;1-16-18-6-2-3-7-22(18)42-25(16)27(39)37-11-8-19-17(14-37)12-20(30)23(24(19)31)26(38)35-21(28(40)41)13-33-29(34-15-32)36-9-4-5-10-36;1-41(38,39)23-7-6-18(40-23)12-22(28(36)37)32-26(34)24-20(29)10-17-14-33(9-8-19(17)25(24)30)27(35)21-11-15-4-2-3-5-16(15)13-31-21;25-16-7-14-10-32(22(34)13-2-1-12-4-6-37-18(12)8-13)5-3-15(14)20(26)19(16)21(33)31-17(23(35)36)9-29-24(28)30-11-27;24-16-8-13(4-5-19(33)14-2-1-3-15(32)10-14)9-17(25)20(16)21(34)31-18(22(35)36)11-29-23(30-12-27)28-7-6-26/h4-5,7,10-12,17,23,30,34-35H,2-3,6,8-9,13-15H2,1H3,(H,36,39)(H,41,42);1-7,9,11-12,15,23H,8,10,13-14H2,(H,35,39)(H,41,42)(H,32,33,34);2-3,6,12,21-22H,4-5,7-11,13-14H2,1H3,(H,33,34)(H,35,38)(H,40,41);2-7,10-11,13,22H,8-9,12,14H2,1H3,(H,32,34)(H,36,37);1-2,4,6-8,17,24,29-30H,3,5,9-10,28H2,(H,31,33)(H,35,36);1-3,8-10,18-19,32-33H,4-7,11H2,(H,31,34)(H,35,36)(H2,28,29,30)/t17-,23+,30?;23-;21-,22?;22-;17-,24?;18-,19?/m100000/s1.
What are the key properties of (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid?
(2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid has a molecular weight of 3547.73 g/mol, XLogP of 19.74, 48 rotatable bonds, 23 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[amino-(cyanoamino)methyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-methylpiperidin-1-yl]methyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(quinazolin-4-ylamino)propanoic acid is sourced from PubChem (CID 158443041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).