methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid

C43H45Cl2F3N10O12S2 — CID 159247999

IUPACmethyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26ClN5O6S.C18H18ClN5O4S.C2HF3O2/c1-23(2,3)35-22(33)26-11-16(21(32)34-4)28-20(31)18-14(24)8-17(36-18)19(30)25-9-12-6-5-7-15-13(12)10-27-29-15;1-28-18(27)13(6-20)23-17(26)15-11(19)5-14(29-15)16(25)21-7-9-3-2-4-12-10(9)8-22-24-12;3-2(4,5)1(6)7/h5-8,10,16H,9,11H2,1-4H3,(H,25,30)(H,26,33)(H,27,29)(H,28,31);2-5,8,13H,6-7,20H2,1H3,(H,21,25)(H,22,24)(H,23,26);(H,6,7)/t16-;13-;/m00./s1
InChIKeyDQPMALNIYXIUPG-FCUVVQNASA-N
MW1085.92 g/mol
LogP5.08
Rot. Bonds15

About methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 159247999) has the molecular formula C43H45Cl2F3N10O12S2 and a molecular weight of 1085.92 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID159247999
Molecular FormulaC43H45Cl2F3N10O12S2
Molecular Weight1085.92 g/mol
Exact Mass1084.20
IUPAC Namemethyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26ClN5O6S.C18H18ClN5O4S.C2HF3O2/c1-23(2,3)35-22(33)26-11-16(21(32)34-4)28-20(31)18-14(24)8-17(36-18)19(30)25-9-12-6-5-7-15-13(12)10-27-29-15;1-28-18(27)13(6-20)23-17(26)15-11(19)5-14(29-15)16(25)21-7-9-3-2-4-12-10(9)8-22-24-12;3-2(4,5)1(6)7/h5-8,10,16H,9,11H2,1-4H3,(H,25,30)(H,26,33)(H,27,29)(H,28,31);2-5,8,13H,6-7,20H2,1H3,(H,21,25)(H,22,24)(H,23,26);(H,6,7)/t16-;13-;/m00./s1
InChIKeyDQPMALNIYXIUPG-FCUVVQNASA-N
XLogP5.08
TPSA328.01 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.92
LogP ≤ 55.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(S)-3-Amino-2-({3-chloro-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226469
(S)-2-([5-[(1H-Indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl]-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid methyl ester
CID 68226482
methyl 2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 68226483
(S)-3-Amino-2-({3-ethyl-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226552
(S)-3-Amino-2-({5-[(1H-indazol-4-ylmethyl)-carbamoyl]-3-isopropyl-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226562
methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68226783
methyl 2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68226784
(S)-2-({5-[(1H-Indazol-4-ylmethyl)-carbamoyl]-3-trifluoromethyl-thiophene-2-carbonyl}-amino)-3-[(thiophene-2-carbonyl)-amino]-propionic acid
CID 68227037
2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68227040
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 68271249
methyl 3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 77430668
methyl 3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate
CID 77447433

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid (CID 159247999) is methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is DQPMALNIYXIUPG-FCUVVQNASA-N. The full InChI is InChI=1S/C23H26ClN5O6S.C18H18ClN5O4S.C2HF3O2/c1-23(2,3)35-22(33)26-11-16(21(32)34-4)28-20(31)18-14(24)8-17(36-18)19(30)25-9-12-6-5-7-15-13(12)10-27-29-15;1-28-18(27)13(6-20)23-17(26)15-11(19)5-14(29-15)16(25)21-7-9-3-2-4-12-10(9)8-22-24-12;3-2(4,5)1(6)7/h5-8,10,16H,9,11H2,1-4H3,(H,25,30)(H,26,33)(H,27,29)(H,28,31);2-5,8,13H,6-7,20H2,1H3,(H,21,25)(H,22,24)(H,23,26);(H,6,7)/t16-;13-;/m00./s1.
What are the key properties of methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1085.92 g/mol, XLogP of 5.08, 15 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-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159247999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).