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

C69H71Cl2N13O17S3 — CID 158658310

IUPAC(2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride
SMILESCOC(=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.Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CNC(=O)c1cccc2[nH]cnc12)C(=O)O.Cl.Cl
InChIInChI=1S/C26H25N5O6S.C25H23N5O6S.C18H21N3O5S.2ClH/c1-14-9-20(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;1-13-8-19(23(33)26-10-14-4-2-5-15(31)9-14)37-21(13)24(34)30-18(25(35)36)11-27-22(32)16-6-3-7-17-20(16)29-12-28-17;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;;/h3-10,13,19,32H,11-12H2,1-2H3,(H,27,34)(H,28,33)(H,29,30)(H,31,35);2-9,12,18,31H,10-11H2,1H3,(H,26,33)(H,27,32)(H,28,29)(H,30,34)(H,35,36);3-7,13,22H,8-9,19H2,1-2H3,(H,20,23)(H,21,24);2*1H/t19-;18-;13-;;/m000../s1
InChIKeyFQLZNVWLTCXKQI-XYXFPOHOSA-N
MW1521.51 g/mol
LogP6.22
Rot. Bonds25

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

(2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride (PubChem CID 158658310) has the molecular formula C69H71Cl2N13O17S3 and a molecular weight of 1521.51 g/mol. Its IUPAC name is (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride
PubChem CID158658310
Molecular FormulaC69H71Cl2N13O17S3
Molecular Weight1521.51 g/mol
Exact Mass1519.36
IUPAC Name(2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride
SMILESCOC(=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.Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CNC(=O)c1cccc2[nH]cnc12)C(=O)O.Cl.Cl
InChIInChI=1S/C26H25N5O6S.C25H23N5O6S.C18H21N3O5S.2ClH/c1-14-9-20(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;1-13-8-19(23(33)26-10-14-4-2-5-15(31)9-14)37-21(13)24(34)30-18(25(35)36)11-27-22(32)16-6-3-7-17-20(16)29-12-28-17;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;;/h3-10,13,19,32H,11-12H2,1-2H3,(H,27,34)(H,28,33)(H,29,30)(H,31,35);2-9,12,18,31H,10-11H2,1H3,(H,26,33)(H,27,32)(H,28,29)(H,30,34)(H,35,36);3-7,13,22H,8-9,19H2,1-2H3,(H,20,23)(H,21,24);2*1H/t19-;18-;13-;;/m000../s1
InChIKeyFQLZNVWLTCXKQI-XYXFPOHOSA-N
XLogP6.22
TPSA466.77 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.51
LogP ≤ 56.22
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Analyze (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride with MolForge

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Related Compounds

(2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid
CID 68226604
3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid
CID 68226609
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 68271313
(2S)-3-(3H-benzimidazole-5-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid
CID 68271314
methyl (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 68271325
methyl 3-(3H-benzimidazole-5-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 68308045
3-(3H-benzimidazole-5-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid
CID 68308047
methyl 3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate
CID 68308163
(2S)-3-(3H-benzimidazole-5-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoate;hydrochloride
CID 158689861
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride?
The IUPAC name of (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride (CID 158658310) is (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride.
What is the SMILES notation for (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride?
The canonical SMILES for (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;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.Cc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CNC(=O)c1cccc2[nH]cnc12)C(=O)O.Cl.Cl.
What is the InChIKey of (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride?
The InChIKey is FQLZNVWLTCXKQI-XYXFPOHOSA-N. The full InChI is InChI=1S/C26H25N5O6S.C25H23N5O6S.C18H21N3O5S.2ClH/c1-14-9-20(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;1-13-8-19(23(33)26-10-14-4-2-5-15(31)9-14)37-21(13)24(34)30-18(25(35)36)11-27-22(32)16-6-3-7-17-20(16)29-12-28-17;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;;/h3-10,13,19,32H,11-12H2,1-2H3,(H,27,34)(H,28,33)(H,29,30)(H,31,35);2-9,12,18,31H,10-11H2,1H3,(H,26,33)(H,27,32)(H,28,29)(H,30,34)(H,35,36);3-7,13,22H,8-9,19H2,1-2H3,(H,20,23)(H,21,24);2*1H/t19-;18-;13-;;/m000../s1.
What are the key properties of (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride?
(2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride has a molecular weight of 1521.51 g/mol, XLogP of 6.22, 25 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-benzimidazole-4-carbonylamino)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]propanoic acid;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;dihydrochloride is sourced from PubChem (CID 158658310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).