(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C127H113Cl11N10O28S5 — CID 157387679

About (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 157387679) has the molecular formula C127H113Cl11N10O28S5 and a molecular weight of 2777.66 g/mol. Its IUPAC name is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• PubChem CID: 157387679
• Molecular Formula: C127H113Cl11N10O28S5
• Molecular Weight: 2777.66 g/mol
• Exact Mass: 2770.29
• IUPAC Name: (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• SMILES: C=S(=O)(Cl)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(CCC(O)/C=C/c3ccccc3O)cc2Cl)C(=O)O)c1.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1.C=S(C)(=O)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccco2)C3)C(=O)O)c2ccccc21.O=C(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)C2)C(=O)O)c1cccs1
• InChI: InChI=1S/C30H27Cl2N3O6S.C28H26Cl3NO6S.C27H23Cl2N3O6S.C24H20Cl2N2O6S.C18H17Cl2NO4S/c1-42(2,40)35-17-19(21-7-3-4-8-25(21)35)15-24(30(38)39)33-29(37)27-23(31)14-18-16-34(12-11-22(18)28(27)32)26(36)10-9-20-6-5-13-41-20;1-39(31,38)21-7-4-5-17(13-21)16-24(28(36)37)32-27(35)26-22(29)14-18(15-23(26)30)9-11-20(33)12-10-19-6-2-3-8-25(19)34;28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21;25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20;1-26(2,25)12-6-3-5-11(9-12)10-15(18(23)24)21-17(22)16-13(19)7-4-8-14(16)20/h3-10,13-14,17,24H,1,11-12,15-16H2,2H3,(H,33,37)(H,38,39);2-8,10,12-15,20,24,33-34H,1,9,11,16H2,(H,32,35)(H,36,37);1-6,9-11,14,18-19H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37);1-5,8-11,18,29H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34);3-9,15H,1,10H2,2H3,(H,21,22)(H,23,24)/b10-9+;12-10+;;;/t24-,42?;20?,24-,39?;14?,18-,19?;18-;15-,26?/m00000/s1
• InChIKey: BLPUKPILYDHMRE-IBDIUCLZSA-N
• XLogP: 20.93
• TPSA: 587.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2777.66
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 157387679) is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The canonical SMILES for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is C=S(=O)(Cl)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(CCC(O)/C=C/c3ccccc3O)cc2Cl)C(=O)O)c1.C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1.C=S(C)(=O)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccco2)C3)C(=O)O)c2ccccc21.O=C(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)C2)C(=O)O)c1cccs1.

What is the InChIKey of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The InChIKey is BLPUKPILYDHMRE-IBDIUCLZSA-N. The full InChI is InChI=1S/C30H27Cl2N3O6S.C28H26Cl3NO6S.C27H23Cl2N3O6S.C24H20Cl2N2O6S.C18H17Cl2NO4S/c1-42(2,40)35-17-19(21-7-3-4-8-25(21)35)15-24(30(38)39)33-29(37)27-23(31)14-18-16-34(12-11-22(18)28(27)32)26(36)10-9-20-6-5-13-41-20;1-39(31,38)21-7-4-5-17(13-21)16-24(28(36)37)32-27(35)26-22(29)14-18(15-23(26)30)9-11-20(33)12-10-19-6-2-3-8-25(19)34;28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21;25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20;1-26(2,25)12-6-3-5-11(9-12)10-15(18(23)24)21-17(22)16-13(19)7-4-8-14(16)20/h3-10,13-14,17,24H,1,11-12,15-16H2,2H3,(H,33,37)(H,38,39);2-8,10,12-15,20,24,33-34H,1,9,11,16H2,(H,32,35)(H,36,37);1-6,9-11,14,18-19H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37);1-5,8-11,18,29H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34);3-9,15H,1,10H2,2H3,(H,21,22)(H,23,24)/b10-9+;12-10+;;;/t24-,42?;20?,24-,39?;14?,18-,19?;18-;15-,26?/m00000/s1.

What are the key properties of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 2777.66 g/mol, XLogP of 20.93, 42 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;(2S)-3-[3-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]-2-[[2,6-dichloro-4-[(E)-3-hydroxy-5-(2-hydroxyphenyl)pent-4-enyl]benzoyl]amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)indol-3-yl]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-hydroxyphenyl)-3-oxopropyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 157387679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).