(2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate

C51H42N12O14S2 — CID 161484475

IUPAC(2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C#N.N#Cc1cc(C(=O)NCc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C26H22N6O7S.C25H20N6O7S/c1-39-26(38)20(12-29-23(35)14-5-16(33)8-17(34)6-14)31-25(37)22-15(9-27)7-21(40-22)24(36)28-10-13-3-2-4-19-18(13)11-30-32-19;26-8-14-6-20(23(35)27-9-12-2-1-3-18-17(12)10-29-31-18)39-21(14)24(36)30-19(25(37)38)11-28-22(34)13-4-15(32)7-16(33)5-13/h2-8,11,20,33-34H,10,12H2,1H3,(H,28,36)(H,29,35)(H,30,32)(H,31,37);1-7,10,19,32-33H,9,11H2,(H,27,35)(H,28,34)(H,29,31)(H,30,36)(H,37,38)/t20-;19-/m00/s1
InChIKeyWEUIGXJOVKTBHA-VPRRGWHLSA-N
MW1111.10 g/mol
LogP2.99
Rot. Bonds18

About (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate

(2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate (PubChem CID 161484475) has the molecular formula C51H42N12O14S2 and a molecular weight of 1111.10 g/mol. Its IUPAC name is (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
PubChem CID161484475
Molecular FormulaC51H42N12O14S2
Molecular Weight1111.10 g/mol
Exact Mass1110.24
IUPAC Name(2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C#N.N#Cc1cc(C(=O)NCc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O
InChIInChI=1S/C26H22N6O7S.C25H20N6O7S/c1-39-26(38)20(12-29-23(35)14-5-16(33)8-17(34)6-14)31-25(37)22-15(9-27)7-21(40-22)24(36)28-10-13-3-2-4-19-18(13)11-30-32-19;26-8-14-6-20(23(35)27-9-12-2-1-3-18-17(12)10-29-31-18)39-21(14)24(36)30-19(25(37)38)11-28-22(34)13-4-15(32)7-16(33)5-13/h2-8,11,20,33-34H,10,12H2,1H3,(H,28,36)(H,29,35)(H,30,32)(H,31,37);1-7,10,19,32-33H,9,11H2,(H,27,35)(H,28,34)(H,29,31)(H,30,36)(H,37,38)/t20-;19-/m00/s1
InChIKeyWEUIGXJOVKTBHA-VPRRGWHLSA-N
XLogP2.99
TPSA424.06 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.10
LogP ≤ 52.99
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate with MolForge

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Related Compounds

5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159356932
(S)-2-({3-Cyano-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-3-(3,5-dihydroxy-benzoylamino)-propionic acid methyl ester
CID 68226789
methyl 2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 68226791
(2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoic acid
CID 68226851
2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoic acid
CID 68226855
(S)-2-({3-Cyano-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-3-(3,5-dihydroxy-benzoylamino)-propionic acid
CID 68227305
2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid
CID 68227308
methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-(3,5-dihydroxyphenyl)-3-oxopropanoate
CID 68271264
methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate
CID 68271319
methyl 2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carbonyl]amino]-3-(1H-indazole-4-carbonylamino)propanoate
CID 68308166
methyl (2S)-2-[[3-amino-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 68308245
(2S)-2-[[3-amino-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid
CID 68308246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
The IUPAC name of (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate (CID 161484475) is (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate.
What is the SMILES notation for (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
The canonical SMILES for (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate is COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1C#N.N#Cc1cc(C(=O)NCc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
The InChIKey is WEUIGXJOVKTBHA-VPRRGWHLSA-N. The full InChI is InChI=1S/C26H22N6O7S.C25H20N6O7S/c1-39-26(38)20(12-29-23(35)14-5-16(33)8-17(34)6-14)31-25(37)22-15(9-27)7-21(40-22)24(36)28-10-13-3-2-4-19-18(13)11-30-32-19;26-8-14-6-20(23(35)27-9-12-2-1-3-18-17(12)10-29-31-18)39-21(14)24(36)30-19(25(37)38)11-28-22(34)13-4-15(32)7-16(33)5-13/h2-8,11,20,33-34H,10,12H2,1H3,(H,28,36)(H,29,35)(H,30,32)(H,31,37);1-7,10,19,32-33H,9,11H2,(H,27,35)(H,28,34)(H,29,31)(H,30,36)(H,37,38)/t20-;19-/m00/s1.
What are the key properties of (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
(2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate has a molecular weight of 1111.10 g/mol, XLogP of 2.99, 18 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid;methyl (2S)-2-[[3-cyano-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 161484475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).