methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid

C47H53F3N6O13S3 — CID 160627297

IUPACmethyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C(C)C.COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O6S2.C20H25N3O5S.C2HF3O2/c1-14(2)17-11-20(23(31)26-12-15-6-4-7-16(29)10-15)36-21(17)24(32)28-18(25(33)34-3)13-27-22(30)19-8-5-9-35-19;1-11(2)14-8-16(18(25)22-10-12-5-4-6-13(24)7-12)29-17(14)19(26)23-15(9-21)20(27)28-3;3-2(4,5)1(6)7/h4-11,14,18,29H,12-13H2,1-3H3,(H,26,31)(H,27,30)(H,28,32);4-8,11,15,24H,9-10,21H2,1-3H3,(H,22,25)(H,23,26);(H,6,7)/t18-;15-;/m00./s1
InChIKeyNAPJECMZPDSMFO-SVLZSBBLSA-N
MW1063.16 g/mol
LogP5.64
Rot. Bonds18

About methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 160627297) has the molecular formula C47H53F3N6O13S3 and a molecular weight of 1063.16 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID160627297
Molecular FormulaC47H53F3N6O13S3
Molecular Weight1063.16 g/mol
Exact Mass1062.28
IUPAC Namemethyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C(C)C.COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O6S2.C20H25N3O5S.C2HF3O2/c1-14(2)17-11-20(23(31)26-12-15-6-4-7-16(29)10-15)36-21(17)24(32)28-18(25(33)34-3)13-27-22(30)19-8-5-9-35-19;1-11(2)14-8-16(18(25)22-10-12-5-4-6-13(24)7-12)29-17(14)19(26)23-15(9-21)20(27)28-3;3-2(4,5)1(6)7/h4-11,14,18,29H,12-13H2,1-3H3,(H,26,31)(H,27,30)(H,28,32);4-8,11,15,24H,9-10,21H2,1-3H3,(H,22,25)(H,23,26);(H,6,7)/t18-;15-;/m00./s1
InChIKeyNAPJECMZPDSMFO-SVLZSBBLSA-N
XLogP5.64
TPSA301.88 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.16
LogP ≤ 55.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159319847
methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88898077
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 86671262
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
N-[1-oxo-3-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]thiophene-2-carboxamide
CID 154858162
methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 59977247
(2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158619074
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 22661325
N-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682489
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid (CID 160627297) is methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C(C)C.COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(C(=O)NCc2cccc(O)c2)cc1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NAPJECMZPDSMFO-SVLZSBBLSA-N. The full InChI is InChI=1S/C25H27N3O6S2.C20H25N3O5S.C2HF3O2/c1-14(2)17-11-20(23(31)26-12-15-6-4-7-16(29)10-15)36-21(17)24(32)28-18(25(33)34-3)13-27-22(30)19-8-5-9-35-19;1-11(2)14-8-16(18(25)22-10-12-5-4-6-13(24)7-12)29-17(14)19(26)23-15(9-21)20(27)28-3;3-2(4,5)1(6)7/h4-11,14,18,29H,12-13H2,1-3H3,(H,26,31)(H,27,30)(H,28,32);4-8,11,15,24H,9-10,21H2,1-3H3,(H,22,25)(H,23,26);(H,6,7)/t18-;15-;/m00./s1.
What are the key properties of methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1063.16 g/mol, XLogP of 5.64, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160627297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).