(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid

C136H115Cl10N15O31S5 — CID 159530919

IUPAC(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid
SMILESCC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2cc(C(=O)NCc3ccco3)ccc2c1Cl.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc(O)c2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)c1cccs1
InChIInChI=1S/C28H24Cl2N4O6S.C28H24Cl2N2O6S.C27H24Cl2N2O7S.C27H22Cl2N2O7S.C26H21Cl2N5O5S/c1-41(39,40)18-6-2-4-15(10-18)11-22(28(37)38)33-26(35)23-20(29)12-17-14-34(9-7-19(17)24(23)30)27(36)21-13-16-5-3-8-31-25(16)32-21;1-16(33)24(12-17-5-3-7-21(11-17)39(2,36)37)32-28(35)25-23(29)14-19-13-18(8-9-22(19)26(25)30)27(34)31-15-20-6-4-10-38-20;1-39(37,38)19-7-2-4-15(10-19)11-22(27(35)36)30-25(33)23-21(28)13-17-14-31(9-8-20(17)24(23)29)26(34)16-5-3-6-18(32)12-16;1-39(36,37)19-4-2-3-15(9-19)10-22(27(34)35)31-26(33)24-20(28)12-18(13-21(24)29)25(32)30-14-16-5-6-17-7-8-38-23(17)11-16;27-17-10-14-13-32(25(36)18-11-15-4-1-2-7-33(15)31-18)8-6-16(14)22(28)21(17)24(35)30-19(26(37)38)12-29-23(34)20-5-3-9-39-20/h2-6,8,10,12-13,22H,7,9,11,14H2,1H3,(H,31,32)(H,33,35)(H,37,38);3-11,13-14,24H,12,15H2,1-2H3,(H,31,34)(H,32,35);2-7,10,12-13,22,32H,8-9,11,14H2,1H3,(H,30,33)(H,35,36);2-9,11-13,22H,10,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);1-5,7,9-11,19H,6,8,12-13H2,(H,29,34)(H,30,35)(H,37,38)/t22-;24-;2*22-;19-/m00000/s1
InChIKeyMCZGJRCXIKVOLE-PKDTYCDMSA-N
MW2970.35 g/mol
LogP20.64
Rot. Bonds39

About (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 159530919) has the molecular formula C136H115Cl10N15O31S5 and a molecular weight of 2970.35 g/mol. Its IUPAC name is (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid
PubChem CID159530919
Molecular FormulaC136H115Cl10N15O31S5
Molecular Weight2970.35 g/mol
Exact Mass2963.34
IUPAC Name(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid
SMILESCC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2cc(C(=O)NCc3ccco3)ccc2c1Cl.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc(O)c2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)c1cccs1
InChIInChI=1S/C28H24Cl2N4O6S.C28H24Cl2N2O6S.C27H24Cl2N2O7S.C27H22Cl2N2O7S.C26H21Cl2N5O5S/c1-41(39,40)18-6-2-4-15(10-18)11-22(28(37)38)33-26(35)23-20(29)12-17-14-34(9-7-19(17)24(23)30)27(36)21-13-16-5-3-8-31-25(16)32-21;1-16(33)24(12-17-5-3-7-21(11-17)39(2,36)37)32-28(35)25-23(29)14-19-13-18(8-9-22(19)26(25)30)27(34)31-15-20-6-4-10-38-20;1-39(37,38)19-7-2-4-15(10-19)11-22(27(35)36)30-25(33)23-21(28)13-17-14-31(9-8-20(17)24(23)29)26(34)16-5-3-6-18(32)12-16;1-39(36,37)19-4-2-3-15(9-19)10-22(27(34)35)31-26(33)24-20(28)12-18(13-21(24)29)25(32)30-14-16-5-6-17-7-8-38-23(17)11-16;27-17-10-14-13-32(25(36)18-11-15-4-1-2-7-33(15)31-18)8-6-16(14)22(28)21(17)24(35)30-19(26(37)38)12-29-23(34)20-5-3-9-39-20/h2-6,8,10,12-13,22H,7,9,11,14H2,1H3,(H,31,32)(H,33,35)(H,37,38);3-11,13-14,24H,12,15H2,1-2H3,(H,31,34)(H,32,35);2-7,10,12-13,22,32H,8-9,11,14H2,1H3,(H,30,33)(H,35,36);2-9,11-13,22H,10,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);1-5,7,9-11,19H,6,8,12-13H2,(H,29,34)(H,30,35)(H,37,38)/t22-;24-;2*22-;19-/m00000/s1
InChIKeyMCZGJRCXIKVOLE-PKDTYCDMSA-N
XLogP20.64
TPSA689.05 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002970.35
LogP ≤ 520.64
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Analyze (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid with MolForge

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Related Compounds

(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
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
benzyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 75038797
(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 59640664
(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 42597651
(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-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid
CID 170056121
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)propanoic acid
CID 62705408
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(hydroxymethyl)phenyl]propanoic acid;(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(methanesulfonamido)pentanoic 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-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-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 158288787
2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 175227172
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 143879407
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-ethylsulfinylphenyl)propanoic acid
CID 129141505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid (CID 159530919) is (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid is CC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2cc(C(=O)NCc3ccco3)ccc2c1Cl.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)NCc3ccc4ccoc4c3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cccc(O)c2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccn3n1)C2)C(=O)O)c1cccs1.
What is the InChIKey of (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is MCZGJRCXIKVOLE-PKDTYCDMSA-N. The full InChI is InChI=1S/C28H24Cl2N4O6S.C28H24Cl2N2O6S.C27H24Cl2N2O7S.C27H22Cl2N2O7S.C26H21Cl2N5O5S/c1-41(39,40)18-6-2-4-15(10-18)11-22(28(37)38)33-26(35)23-20(29)12-17-14-34(9-7-19(17)24(23)30)27(36)21-13-16-5-3-8-31-25(16)32-21;1-16(33)24(12-17-5-3-7-21(11-17)39(2,36)37)32-28(35)25-23(29)14-19-13-18(8-9-22(19)26(25)30)27(34)31-15-20-6-4-10-38-20;1-39(37,38)19-7-2-4-15(10-19)11-22(27(35)36)30-25(33)23-21(28)13-17-14-31(9-8-20(17)24(23)29)26(34)16-5-3-6-18(32)12-16;1-39(36,37)19-4-2-3-15(9-19)10-22(27(34)35)31-26(33)24-20(28)12-18(13-21(24)29)25(32)30-14-16-5-6-17-7-8-38-23(17)11-16;27-17-10-14-13-32(25(36)18-11-15-4-1-2-7-33(15)31-18)8-6-16(14)22(28)21(17)24(35)30-19(26(37)38)12-29-23(34)20-5-3-9-39-20/h2-6,8,10,12-13,22H,7,9,11,14H2,1H3,(H,31,32)(H,33,35)(H,37,38);3-11,13-14,24H,12,15H2,1-2H3,(H,31,34)(H,32,35);2-7,10,12-13,22,32H,8-9,11,14H2,1H3,(H,30,33)(H,35,36);2-9,11-13,22H,10,14H2,1H3,(H,30,32)(H,31,33)(H,34,35);1-5,7,9-11,19H,6,8,12-13H2,(H,29,34)(H,30,35)(H,37,38)/t22-;24-;2*22-;19-/m00000/s1.
What are the key properties of (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 2970.35 g/mol, XLogP of 20.64, 39 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1-benzofuran-6-ylmethylcarbamoyl)-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;1,3-dichloro-6-N-(furan-2-ylmethyl)-2-N-[(2S)-1-(3-methylsulfonylphenyl)-3-oxobutan-2-yl]naphthalene-2,6-dicarboxamide;(2S)-2-[[5,7-dichloro-2-(3-hydroxybenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]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-(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-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 159530919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).