4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid

C33H51N7O2S — CID 140545697

About 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid

4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid (PubChem CID 140545697) has the molecular formula C33H51N7O2S and a molecular weight of 609.89 g/mol. Its IUPAC name is 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid
• PubChem CID: 140545697
• Molecular Formula: C33H51N7O2S
• Molecular Weight: 609.89 g/mol
• Exact Mass: 609.38
• IUPAC Name: 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid
• SMILES: CCC(CC)N1CCC2(CCN(CCCn3ccnc3CC(NCc3ccc(CCCC(=O)O)s3)c3ncc[nH]3)C2)CC1
• InChI: InChI=1S/C33H51N7O2S/c1-3-26(4-2)39-20-12-33(13-21-39)11-19-38(25-33)17-6-18-40-22-16-34-30(40)23-29(32-35-14-15-36-32)37-24-28-10-9-27(43-28)7-5-8-31(41)42/h9-10,14-16,22,26,29,37H,3-8,11-13,17-21,23-25H2,1-2H3,(H,35,36)(H,41,42)
• InChIKey: PUNOSCGMNFXOCU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 102.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.89
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid?

The IUPAC name of 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid (CID 140545697) is 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid?

The canonical SMILES for 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid is CCC(CC)N1CCC2(CCN(CCCn3ccnc3CC(NCc3ccc(CCCC(=O)O)s3)c3ncc[nH]3)C2)CC1.

What is the InChIKey of 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid?

The InChIKey is PUNOSCGMNFXOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N7O2S/c1-3-26(4-2)39-20-12-33(13-21-39)11-19-38(25-33)17-6-18-40-22-16-34-30(40)23-29(32-35-14-15-36-32)37-24-28-10-9-27(43-28)7-5-8-31(41)42/h9-10,14-16,22,26,29,37H,3-8,11-13,17-21,23-25H2,1-2H3,(H,35,36)(H,41,42).

What are the key properties of 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid?

4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid has a molecular weight of 609.89 g/mol, XLogP of 5.52, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 140545697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).