ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate

C32H42N6O5S2 — CID 123975923

About ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate

ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 123975923) has the molecular formula C32H42N6O5S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 123975923
• Molecular Formula: C32H42N6O5S2
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.27
• IUPAC Name: ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: CCOC(=O)C(CNC(O)c1cc(CC(C)CCC(C)C)cs1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C
• InChI: InChI=1S/C32H42N6O5S2/c1-6-43-31(42)25(16-33-29(40)26-13-21(17-44-26)12-19(4)11-10-18(2)3)36-30(41)28-20(5)35-32(45-28)37-27(39)14-22-8-7-9-24-23(22)15-34-38-24/h7-9,13,15,17-19,25,29,33,40H,6,10-12,14,16H2,1-5H3,(H,34,38)(H,36,41)(H,35,37,39)
• InChIKey: QVNFURZKJDQLNM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 158.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The IUPAC name of ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (CID 123975923) is ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]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 ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is CCOC(=O)C(CNC(O)c1cc(CC(C)CCC(C)C)cs1)NC(=O)c1sc(NC(=O)Cc2cccc3[nH]ncc23)nc1C.

What is the InChIKey of ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The InChIKey is QVNFURZKJDQLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5S2/c1-6-43-31(42)25(16-33-29(40)26-13-21(17-44-26)12-19(4)11-10-18(2)3)36-30(41)28-20(5)35-32(45-28)37-27(39)14-22-8-7-9-24-23(22)15-34-38-24/h7-9,13,15,17-19,25,29,33,40H,6,10-12,14,16H2,1-5H3,(H,34,38)(H,36,41)(H,35,37,39).

What are the key properties of ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 654.86 g/mol, XLogP of 5.13, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[[4-(2,5-dimethylhexyl)thiophen-2-yl]-hydroxymethyl]amino]-2-[[2-[[2-(1H-indazol-4-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 123975923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).