2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid

C33H36N4O6S — CID 70208846

About 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 70208846) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 70208846
• Molecular Formula: C33H36N4O6S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: CCCCCCNC(=O)C=Cc1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(CO)C(=O)O)cc2)cc1
• InChI: InChI=1S/C33H36N4O6S/c1-2-3-4-5-18-35-28(39)17-10-22-8-11-24(12-9-22)31-30(37-32(44-31)26-7-6-19-34-26)23-13-15-25(16-14-23)43-21-29(40)36-27(20-38)33(41)42/h6-17,19,27,34,38H,2-5,18,20-21H2,1H3,(H,35,39)(H,36,40)(H,41,42)
• InChIKey: ZXFHYAFMCUJGQD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 153.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid (CID 70208846) is 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid is CCCCCCNC(=O)C=Cc1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(CO)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is ZXFHYAFMCUJGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-2-3-4-5-18-35-28(39)17-10-22-8-11-24(12-9-22)31-30(37-32(44-31)26-7-6-19-34-26)23-13-15-25(16-14-23)43-21-29(40)36-27(20-38)33(41)42/h6-17,19,27,34,38H,2-5,18,20-21H2,1H3,(H,35,39)(H,36,40)(H,41,42).

What are the key properties of 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?

2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 616.74 g/mol, XLogP of 5.12, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 70208846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).