(2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

C202H199Cl14N27O33 — CID 167704130

IUPAC(2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)C1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)cc1.Cc1ccc(CN2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)cc1.Cc1cccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCCC2)C(=O)O)N[C@@H]1CCc2ccccc21.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccccc1)C2)C(=O)O)N[C@@H]1CCc2ccccc21.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/2C31H30Cl2N4O5.C31H32Cl2N4O4.2C30H28Cl2N4O5.C25H26Cl2N4O5.C24H25Cl2N3O4/c1-17-5-4-7-19(13-17)29(39)37-12-11-22-20(16-37)14-23(32)26(27(22)33)28(38)35-25(30(40)41)15-34-31(42)36-24-10-9-18-6-2-3-8-21(18)24;1-17-6-8-19(9-7-17)29(39)37-13-12-22-20(16-37)14-23(32)26(27(22)33)28(38)35-25(30(40)41)15-34-31(42)36-24-11-10-18-4-2-3-5-21(18)24;1-18-6-8-19(9-7-18)16-37-13-12-23-21(17-37)14-24(32)27(28(23)33)29(38)35-26(30(39)40)15-34-31(41)36-25-11-10-20-4-2-3-5-22(20)25;31-22-14-19-16-36(28(38)18-7-2-1-3-8-18)13-12-21(19)26(32)25(22)27(37)34-24(29(39)40)15-33-30(41)35-23-11-10-17-6-4-5-9-20(17)23;31-22-14-21-20(12-13-36(28(21)38)16-17-6-2-1-3-7-17)26(32)25(22)27(37)34-24(29(39)40)15-33-30(41)35-23-11-10-18-8-4-5-9-19(18)23;1-13(32)31-9-8-17-15(12-31)10-18(26)21(22(17)27)23(33)29-20(24(34)35)11-28-25(36)30-19-7-6-14-4-2-3-5-16(14)19;25-17-11-14-6-2-4-8-16(14)21(26)20(17)22(30)28-19(23(31)32)12-27-24(33)29-18-10-9-13-5-1-3-7-15(13)18/h2-8,13-14,24-25H,9-12,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,14,24-25H,10-13,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,14,25-26H,10-13,15-17H2,1H3,(H,35,38)(H,39,40)(H2,34,36,41);2*1-9,14,23-24H,10-13,15-16H2,(H,34,37)(H,39,40)(H2,33,35,41);2-5,10,19-20H,6-9,11-12H2,1H3,(H,29,33)(H,34,35)(H2,28,30,36);1,3,5,7,11,18-19H,2,4,6,8-10,12H2,(H,28,30)(H,31,32)(H2,27,29,33)/t2*24-,25+;25-,26+;2*23-,24+;19-,20+;18-,19+/m1111111/s1
InChIKeyYVPCNDIWNMZPQF-CSSPNGROSA-N
MW4029.31 g/mol
LogP30.20
Rot. Bonds49

About (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid

(2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 167704130) has the molecular formula C202H199Cl14N27O33 and a molecular weight of 4029.31 g/mol. Its IUPAC name is (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
PubChem CID167704130
Molecular FormulaC202H199Cl14N27O33
Molecular Weight4029.31 g/mol
Exact Mass4020.04
IUPAC Name(2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESCC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)C1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)cc1.Cc1ccc(CN2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)cc1.Cc1cccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCCC2)C(=O)O)N[C@@H]1CCc2ccccc21.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccccc1)C2)C(=O)O)N[C@@H]1CCc2ccccc21.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/2C31H30Cl2N4O5.C31H32Cl2N4O4.2C30H28Cl2N4O5.C25H26Cl2N4O5.C24H25Cl2N3O4/c1-17-5-4-7-19(13-17)29(39)37-12-11-22-20(16-37)14-23(32)26(27(22)33)28(38)35-25(30(40)41)15-34-31(42)36-24-10-9-18-6-2-3-8-21(18)24;1-17-6-8-19(9-7-17)29(39)37-13-12-22-20(16-37)14-23(32)26(27(22)33)28(38)35-25(30(40)41)15-34-31(42)36-24-11-10-18-4-2-3-5-21(18)24;1-18-6-8-19(9-7-18)16-37-13-12-23-21(17-37)14-24(32)27(28(23)33)29(38)35-26(30(39)40)15-34-31(41)36-25-11-10-20-4-2-3-5-22(20)25;31-22-14-19-16-36(28(38)18-7-2-1-3-8-18)13-12-21(19)26(32)25(22)27(37)34-24(29(39)40)15-33-30(41)35-23-11-10-17-6-4-5-9-20(17)23;31-22-14-21-20(12-13-36(28(21)38)16-17-6-2-1-3-7-17)26(32)25(22)27(37)34-24(29(39)40)15-33-30(41)35-23-11-10-18-8-4-5-9-19(18)23;1-13(32)31-9-8-17-15(12-31)10-18(26)21(22(17)27)23(33)29-20(24(34)35)11-28-25(36)30-19-7-6-14-4-2-3-5-16(14)19;25-17-11-14-6-2-4-8-16(14)21(26)20(17)22(30)28-19(23(31)32)12-27-24(33)29-18-10-9-13-5-1-3-7-15(13)18/h2-8,13-14,24-25H,9-12,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,14,24-25H,10-13,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,14,25-26H,10-13,15-17H2,1H3,(H,35,38)(H,39,40)(H2,34,36,41);2*1-9,14,23-24H,10-13,15-16H2,(H,34,37)(H,39,40)(H2,33,35,41);2-5,10,19-20H,6-9,11-12H2,1H3,(H,29,33)(H,34,35)(H2,28,30,36);1,3,5,7,11,18-19H,2,4,6,8-10,12H2,(H,28,30)(H,31,32)(H2,27,29,33)/t2*24-,25+;25-,26+;2*23-,24+;19-,20+;18-,19+/m1111111/s1
InChIKeyYVPCNDIWNMZPQF-CSSPNGROSA-N
XLogP30.20
TPSA857.50 Ų
H-Bond Donors28
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004029.31
LogP ≤ 530.20
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1027

Analyze (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 166506979
(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
(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167698469
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035531
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 170162140
benzyl (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoate;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-6-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-oxohexanoic acid;methane
CID 167597861
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945
(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 11964724
(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035689
(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid
CID 157035969
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 167704130) is (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is CC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]3CCc4ccccc43)C(=O)O)c2Cl)C1.Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)cc1.Cc1ccc(CN2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)cc1.Cc1cccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)N[C@@H]4CCc5ccccc54)C(=O)O)c3Cl)C2)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCCC2)C(=O)O)N[C@@H]1CCc2ccccc21.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccccc1)C2)C(=O)O)N[C@@H]1CCc2ccccc21.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)O)N[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The InChIKey is YVPCNDIWNMZPQF-CSSPNGROSA-N. The full InChI is InChI=1S/2C31H30Cl2N4O5.C31H32Cl2N4O4.2C30H28Cl2N4O5.C25H26Cl2N4O5.C24H25Cl2N3O4/c1-17-5-4-7-19(13-17)29(39)37-12-11-22-20(16-37)14-23(32)26(27(22)33)28(38)35-25(30(40)41)15-34-31(42)36-24-10-9-18-6-2-3-8-21(18)24;1-17-6-8-19(9-7-17)29(39)37-13-12-22-20(16-37)14-23(32)26(27(22)33)28(38)35-25(30(40)41)15-34-31(42)36-24-11-10-18-4-2-3-5-21(18)24;1-18-6-8-19(9-7-18)16-37-13-12-23-21(17-37)14-24(32)27(28(23)33)29(38)35-26(30(39)40)15-34-31(41)36-25-11-10-20-4-2-3-5-22(20)25;31-22-14-19-16-36(28(38)18-7-2-1-3-8-18)13-12-21(19)26(32)25(22)27(37)34-24(29(39)40)15-33-30(41)35-23-11-10-17-6-4-5-9-20(17)23;31-22-14-21-20(12-13-36(28(21)38)16-17-6-2-1-3-7-17)26(32)25(22)27(37)34-24(29(39)40)15-33-30(41)35-23-11-10-18-8-4-5-9-19(18)23;1-13(32)31-9-8-17-15(12-31)10-18(26)21(22(17)27)23(33)29-20(24(34)35)11-28-25(36)30-19-7-6-14-4-2-3-5-16(14)19;25-17-11-14-6-2-4-8-16(14)21(26)20(17)22(30)28-19(23(31)32)12-27-24(33)29-18-10-9-13-5-1-3-7-15(13)18/h2-8,13-14,24-25H,9-12,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,14,24-25H,10-13,15-16H2,1H3,(H,35,38)(H,40,41)(H2,34,36,42);2-9,14,25-26H,10-13,15-17H2,1H3,(H,35,38)(H,39,40)(H2,34,36,41);2*1-9,14,23-24H,10-13,15-16H2,(H,34,37)(H,39,40)(H2,33,35,41);2-5,10,19-20H,6-9,11-12H2,1H3,(H,29,33)(H,34,35)(H2,28,30,36);1,3,5,7,11,18-19H,2,4,6,8-10,12H2,(H,28,30)(H,31,32)(H2,27,29,33)/t2*24-,25+;25-,26+;2*23-,24+;19-,20+;18-,19+/m1111111/s1.
What are the key properties of (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
(2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 4029.31 g/mol, XLogP of 30.20, 49 rotatable bonds, 28 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzoyl-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid;(2S)-2-[(1,3-dichloro-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 167704130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).