(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate

C174H172Cl13FN24O30 — CID 167625574

IUPAC(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](CNC(=O)N(C)Cc1ccccc1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(Cl)c1)C2=O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC#CC1CC1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(F)c1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)O.Cc1ccc(CN2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2=O)cc1
InChIInChI=1S/C31H31Cl3N4O5.C31H30Cl2N4O5.C29H27Cl2FN4O5.C29H28Cl2N4O5.C28H28Cl2N4O5.C26H28Cl2N4O5/c1-3-43-30(41)25(16-35-31(42)37(2)17-19-8-5-4-6-9-19)36-28(39)26-24(33)15-23-22(27(26)34)12-13-38(29(23)40)18-20-10-7-11-21(32)14-20;1-17-6-8-18(9-7-17)16-37-13-12-21-22(29(37)39)14-23(32)26(27(21)33)28(38)35-25(30(40)41)15-34-31(42)36-24-11-10-19-4-2-3-5-20(19)24;1-35(15-17-6-3-2-4-7-17)29(41)33-14-23(28(39)40)34-26(37)24-22(30)13-21-20(25(24)31)10-11-36(27(21)38)16-18-8-5-9-19(32)12-18;1-34(16-18-8-4-2-5-9-18)29(40)32-15-23(28(38)39)33-26(36)24-22(30)14-21-20(25(24)31)12-13-35(27(21)37)17-19-10-6-3-7-11-19;1-33(16-18-6-3-2-4-7-18)28(39)31-15-22(27(37)38)32-25(35)23-21(29)14-20-19(24(23)30)11-13-34(26(20)36)12-5-8-17-9-10-17;1-31(13-15-5-3-2-4-6-15)26(37)29-12-20(25(35)36)30-23(33)21-19(27)11-18-17(22(21)28)9-10-32(24(18)34)14-16-7-8-16/h4-11,14-15,25H,3,12-13,16-18H2,1-2H3,(H,35,42)(H,36,39);2-9,14,24-25H,10-13,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,12-13,23H,10-11,14-16H2,1H3,(H,33,41)(H,34,37)(H,39,40);2-11,14,23H,12-13,15-17H2,1H3,(H,32,40)(H,33,36)(H,38,39);2-4,6-7,14,17,22H,9-13,15-16H2,1H3,(H,31,39)(H,32,35)(H,37,38);2-6,11,16,20H,7-10,12-14H2,1H3,(H,29,37)(H,30,33)(H,35,36)/t25-;24-,25+;2*23-;22-;20-/m010000/s1
InChIKeyNAZQUXXUVYWUQQ-DBGITDJGSA-N
MW3559.31 g/mol
LogP25.45
Rot. Bonds53

About (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate

(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate (PubChem CID 167625574) has the molecular formula C174H172Cl13FN24O30 and a molecular weight of 3559.31 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
PubChem CID167625574
Molecular FormulaC174H172Cl13FN24O30
Molecular Weight3559.31 g/mol
Exact Mass3550.86
IUPAC Name(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](CNC(=O)N(C)Cc1ccccc1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(Cl)c1)C2=O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC#CC1CC1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(F)c1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)O.Cc1ccc(CN2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2=O)cc1
InChIInChI=1S/C31H31Cl3N4O5.C31H30Cl2N4O5.C29H27Cl2FN4O5.C29H28Cl2N4O5.C28H28Cl2N4O5.C26H28Cl2N4O5/c1-3-43-30(41)25(16-35-31(42)37(2)17-19-8-5-4-6-9-19)36-28(39)26-24(33)15-23-22(27(26)34)12-13-38(29(23)40)18-20-10-7-11-21(32)14-20;1-17-6-8-18(9-7-17)16-37-13-12-21-22(29(37)39)14-23(32)26(27(21)33)28(38)35-25(30(40)41)15-34-31(42)36-24-11-10-19-4-2-3-5-20(19)24;1-35(15-17-6-3-2-4-7-17)29(41)33-14-23(28(39)40)34-26(37)24-22(30)13-21-20(25(24)31)10-11-36(27(21)38)16-18-8-5-9-19(32)12-18;1-34(16-18-8-4-2-5-9-18)29(40)32-15-23(28(38)39)33-26(36)24-22(30)14-21-20(25(24)31)12-13-35(27(21)37)17-19-10-6-3-7-11-19;1-33(16-18-6-3-2-4-7-18)28(39)31-15-22(27(37)38)32-25(35)23-21(29)14-20-19(24(23)30)11-13-34(26(20)36)12-5-8-17-9-10-17;1-31(13-15-5-3-2-4-6-15)26(37)29-12-20(25(35)36)30-23(33)21-19(27)11-18-17(22(21)28)9-10-32(24(18)34)14-16-7-8-16/h4-11,14-15,25H,3,12-13,16-18H2,1-2H3,(H,35,42)(H,36,39);2-9,14,24-25H,10-13,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,12-13,23H,10-11,14-16H2,1H3,(H,33,41)(H,34,37)(H,39,40);2-11,14,23H,12-13,15-17H2,1H3,(H,32,40)(H,33,36)(H,38,39);2-4,6-7,14,17,22H,9-13,15-16H2,1H3,(H,31,39)(H,32,35)(H,37,38);2-6,11,16,20H,7-10,12-14H2,1H3,(H,29,37)(H,30,33)(H,35,36)/t25-;24-,25+;2*23-;22-;20-/m010000/s1
InChIKeyNAZQUXXUVYWUQQ-DBGITDJGSA-N
XLogP25.45
TPSA712.09 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds53
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003559.31
LogP ≤ 525.45
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?
The IUPAC name of (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate (CID 167625574) is (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?
The canonical SMILES for (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate is CCOC(=O)[C@H](CNC(=O)N(C)Cc1ccccc1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(Cl)c1)C2=O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC#CC1CC1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(CC1CC1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1cccc(F)c1)C2=O)C(=O)O.CN(Cc1ccccc1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)O.Cc1ccc(CN2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2=O)cc1.
What is the InChIKey of (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?
The InChIKey is NAZQUXXUVYWUQQ-DBGITDJGSA-N. The full InChI is InChI=1S/C31H31Cl3N4O5.C31H30Cl2N4O5.C29H27Cl2FN4O5.C29H28Cl2N4O5.C28H28Cl2N4O5.C26H28Cl2N4O5/c1-3-43-30(41)25(16-35-31(42)37(2)17-19-8-5-4-6-9-19)36-28(39)26-24(33)15-23-22(27(26)34)12-13-38(29(23)40)18-20-10-7-11-21(32)14-20;1-17-6-8-18(9-7-17)16-37-13-12-21-22(29(37)39)14-23(32)26(27(21)33)28(38)35-25(30(40)41)15-34-31(42)36-24-11-10-19-4-2-3-5-20(19)24;1-35(15-17-6-3-2-4-7-17)29(41)33-14-23(28(39)40)34-26(37)24-22(30)13-21-20(25(24)31)10-11-36(27(21)38)16-18-8-5-9-19(32)12-18;1-34(16-18-8-4-2-5-9-18)29(40)32-15-23(28(38)39)33-26(36)24-22(30)14-21-20(25(24)31)12-13-35(27(21)37)17-19-10-6-3-7-11-19;1-33(16-18-6-3-2-4-7-18)28(39)31-15-22(27(37)38)32-25(35)23-21(29)14-20-19(24(23)30)11-13-34(26(20)36)12-5-8-17-9-10-17;1-31(13-15-5-3-2-4-6-15)26(37)29-12-20(25(35)36)30-23(33)21-19(27)11-18-17(22(21)28)9-10-32(24(18)34)14-16-7-8-16/h4-11,14-15,25H,3,12-13,16-18H2,1-2H3,(H,35,42)(H,36,39);2-9,14,24-25H,10-13,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,12-13,23H,10-11,14-16H2,1H3,(H,33,41)(H,34,37)(H,39,40);2-11,14,23H,12-13,15-17H2,1H3,(H,32,40)(H,33,36)(H,38,39);2-4,6-7,14,17,22H,9-13,15-16H2,1H3,(H,31,39)(H,32,35)(H,37,38);2-6,11,16,20H,7-10,12-14H2,1H3,(H,29,37)(H,30,33)(H,35,36)/t25-;24-,25+;2*23-;22-;20-/m010000/s1.
What are the key properties of (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate?
(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate has a molecular weight of 3559.31 g/mol, XLogP of 25.45, 53 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[benzyl(methyl)carbamoyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(cyclopropylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-(3-cyclopropylprop-2-ynyl)-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;ethyl (2S)-3-[[benzyl(methyl)carbamoyl]amino]-2-[[5,7-dichloro-2-[(3-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]propanoate is sourced from PubChem (CID 167625574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).