(2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate

C49H46N12O14S2 — CID 157392366

About (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate

(2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 157392366) has the molecular formula C49H46N12O14S2 and a molecular weight of 1091.11 g/mol. Its IUPAC name is (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 157392366
• Molecular Formula: C49H46N12O14S2
• Molecular Weight: 1091.11 g/mol
• Exact Mass: 1090.27
• IUPAC Name: (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C.Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O
• InChI: InChI=1S/C25H24N6O7S.C24H22N6O7S/c1-12-21(39-25(28-12)30-20(34)8-13-4-3-5-18-17(13)10-27-31-18)23(36)29-19(24(37)38-2)11-26-22(35)14-6-15(32)9-16(33)7-14;1-11-20(38-24(27-11)29-19(33)7-12-3-2-4-17-16(12)9-26-30-17)22(35)28-18(23(36)37)10-25-21(34)13-5-14(31)8-15(32)6-13/h3-7,9-10,19,32-33H,8,11H2,1-2H3,(H,26,35)(H,27,31)(H,29,36)(H,28,30,34);2-6,8-9,18,31-32H,7,10H2,1H3,(H,25,34)(H,26,30)(H,28,35)(H,36,37)(H,27,29,33)/t19-;18-/m00/s1
• InChIKey: BMDRPAAQIHKNNK-ZXNOKPTOSA-N
• XLogP: 3.15
• TPSA: 402.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.11
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The IUPAC name of (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (CID 157392366) is (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C.Cc1nc(NC(=O)Cc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)c1cc(O)cc(O)c1)C(=O)O.

What is the InChIKey of (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The InChIKey is BMDRPAAQIHKNNK-ZXNOKPTOSA-N. The full InChI is InChI=1S/C25H24N6O7S.C24H22N6O7S/c1-12-21(39-25(28-12)30-20(34)8-13-4-3-5-18-17(13)10-27-31-18)23(36)29-19(24(37)38-2)11-26-22(35)14-6-15(32)9-16(33)7-14;1-11-20(38-24(27-11)29-19(33)7-12-3-2-4-17-16(12)9-26-30-17)22(35)28-18(23(36)37)10-25-21(34)13-5-14(31)8-15(32)6-13/h3-7,9-10,19,32-33H,8,11H2,1-2H3,(H,26,35)(H,27,31)(H,29,36)(H,28,30,34);2-6,8-9,18,31-32H,7,10H2,1H3,(H,25,34)(H,26,30)(H,28,35)(H,36,37)(H,27,29,33)/t19-;18-/m00/s1.

What are the key properties of (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

(2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 1091.11 g/mol, XLogP of 3.15, 18 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid;methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 157392366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).