methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride

C70H73Cl2N13O17S3 — CID 159830384

About methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride

methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride (PubChem CID 159830384) has the molecular formula C70H73Cl2N13O17S3 and a molecular weight of 1535.53 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride
• PubChem CID: 159830384
• Molecular Formula: C70H73Cl2N13O17S3
• Molecular Weight: 1535.53 g/mol
• Exact Mass: 1533.38
• IUPAC Name: methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride
• SMILES: COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C.COC(=O)[C@H](CNC(=O)c1cccc2[nH]cnc12)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C.COC(=O)[C@H](CNC(=O)c1cccc2[nH]ncc12)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C.Cl.Cl
• InChI: InChI=1S/2C26H25N5O6S.C18H21N3O5S.2ClH/c1-14-9-21(24(34)27-11-15-5-3-6-16(32)10-15)38-22(14)25(35)30-20(26(36)37-2)13-28-23(33)17-7-4-8-19-18(17)12-29-31-19;1-14-9-20(24(34)27-11-15-5-3-6-16(32)10-15)38-22(14)25(35)31-19(26(36)37-2)12-28-23(33)17-7-4-8-18-21(17)30-13-29-18;1-10-6-14(16(23)20-9-11-4-3-5-12(22)7-11)27-15(10)17(24)21-13(8-19)18(25)26-2;;/h3-10,12,20,32H,11,13H2,1-2H3,(H,27,34)(H,28,33)(H,29,31)(H,30,35);3-10,13,19,32H,11-12H2,1-2H3,(H,27,34)(H,28,33)(H,29,30)(H,31,35);3-7,13,22H,8-9,19H2,1-2H3,(H,20,23)(H,21,24);2*1H/t20-;19-;13-;;/m000../s1
• InChIKey: YLZFHQRGLPDWCP-VCOOTAOJSA-N
• XLogP: 6.31
• TPSA: 455.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride?

The IUPAC name of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride (CID 159830384) is methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride.

What is the SMILES notation for methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride?

The canonical SMILES for methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C.COC(=O)[C@H](CNC(=O)c1cccc2[nH]cnc12)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C.COC(=O)[C@H](CNC(=O)c1cccc2[nH]ncc12)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C.Cl.Cl.

What is the InChIKey of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride?

The InChIKey is YLZFHQRGLPDWCP-VCOOTAOJSA-N. The full InChI is InChI=1S/2C26H25N5O6S.C18H21N3O5S.2ClH/c1-14-9-21(24(34)27-11-15-5-3-6-16(32)10-15)38-22(14)25(35)30-20(26(36)37-2)13-28-23(33)17-7-4-8-19-18(17)12-29-31-19;1-14-9-20(24(34)27-11-15-5-3-6-16(32)10-15)38-22(14)25(35)31-19(26(36)37-2)12-28-23(33)17-7-4-8-18-21(17)30-13-29-18;1-10-6-14(16(23)20-9-11-4-3-5-12(22)7-11)27-15(10)17(24)21-13(8-19)18(25)26-2;;/h3-10,12,20,32H,11,13H2,1-2H3,(H,27,34)(H,28,33)(H,29,31)(H,30,35);3-10,13,19,32H,11-12H2,1-2H3,(H,27,34)(H,28,33)(H,29,30)(H,31,35);3-7,13,22H,8-9,19H2,1-2H3,(H,20,23)(H,21,24);2*1H/t20-;19-;13-;;/m000../s1.

What are the key properties of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride?

methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride has a molecular weight of 1535.53 g/mol, XLogP of 6.31, 25 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate;dihydrochloride is sourced from PubChem (CID 159830384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).