2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C48H66N12O11S2 — CID 159548533

About 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159548533) has the molecular formula C48H66N12O11S2 and a molecular weight of 1051.26 g/mol. Its IUPAC name is 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 159548533
• Molecular Formula: C48H66N12O11S2
• Molecular Weight: 1051.26 g/mol
• Exact Mass: 1050.44
• IUPAC Name: 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@@H](N)CNC(=O)OC(C)(C)C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.Cc1nc(NCCCc2cccc3[nH]ncc23)sc1C(=O)O
• InChI: InChI=1S/C24H32N6O5S.C15H16N4O2S.C9H18N2O4/c1-14-19(20(31)29-18(21(32)34-5)13-26-23(33)35-24(2,3)4)36-22(28-14)25-11-7-9-15-8-6-10-17-16(15)12-27-30-17;1-9-13(14(20)21)22-15(18-9)16-7-3-5-10-4-2-6-12-11(10)8-17-19-12;1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6,8,10,12,18H,7,9,11,13H2,1-5H3,(H,25,28)(H,26,33)(H,27,30)(H,29,31);2,4,6,8H,3,5,7H2,1H3,(H,16,18)(H,17,19)(H,20,21);6H,5,10H2,1-4H3,(H,11,13)/t18-;;6-/m0.0/s1
• InChIKey: MFCFWNIJHBRWIQ-RKDHEMDTSA-N
• XLogP: 6.25
• TPSA: 328.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.26
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159548533) is 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

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

The canonical SMILES for 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](N)CNC(=O)OC(C)(C)C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(NCCCc2cccc3[nH]ncc23)nc1C.Cc1nc(NCCCc2cccc3[nH]ncc23)sc1C(=O)O.

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

The InChIKey is MFCFWNIJHBRWIQ-RKDHEMDTSA-N. The full InChI is InChI=1S/C24H32N6O5S.C15H16N4O2S.C9H18N2O4/c1-14-19(20(31)29-18(21(32)34-5)13-26-23(33)35-24(2,3)4)36-22(28-14)25-11-7-9-15-8-6-10-17-16(15)12-27-30-17;1-9-13(14(20)21)22-15(18-9)16-7-3-5-10-4-2-6-12-11(10)8-17-19-12;1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6,8,10,12,18H,7,9,11,13H2,1-5H3,(H,25,28)(H,26,33)(H,27,30)(H,29,31);2,4,6,8H,3,5,7H2,1H3,(H,16,18)(H,17,19)(H,20,21);6H,5,10H2,1-4H3,(H,11,13)/t18-;;6-/m0.0/s1.

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

2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1051.26 g/mol, XLogP of 6.25, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159548533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).