2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid

C32H47N7O2 — CID 140545596

About 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid

2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid (PubChem CID 140545596) has the molecular formula C32H47N7O2 and a molecular weight of 561.78 g/mol. Its IUPAC name is 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid
• PubChem CID: 140545596
• Molecular Formula: C32H47N7O2
• Molecular Weight: 561.78 g/mol
• Exact Mass: 561.38
• IUPAC Name: 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid
• SMILES: CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1C(Cc1ncc[nH]1)NCc1ccc(CC(=O)O)cc1)C2
• InChI: InChI=1S/C32H47N7O2/c1-25(2)23-37-16-8-32(9-17-37)10-18-38(24-32)14-3-15-39-19-13-35-31(39)28(21-29-33-11-12-34-29)36-22-27-6-4-26(5-7-27)20-30(40)41/h4-7,11-13,19,25,28,36H,3,8-10,14-18,20-24H2,1-2H3,(H,33,34)(H,40,41)
• InChIKey: CNTHARCCABRZLV-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 102.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.78
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid (CID 140545596) is 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1C(Cc1ncc[nH]1)NCc1ccc(CC(=O)O)cc1)C2.

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

The InChIKey is CNTHARCCABRZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O2/c1-25(2)23-37-16-8-32(9-17-37)10-18-38(24-32)14-3-15-39-19-13-35-31(39)28(21-29-33-11-12-34-29)36-22-27-6-4-26(5-7-27)20-30(40)41/h4-7,11-13,19,25,28,36H,3,8-10,14-18,20-24H2,1-2H3,(H,33,34)(H,40,41).

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

2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid has a molecular weight of 561.78 g/mol, XLogP of 4.14, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-(1H-imidazol-2-yl)-1-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 140545596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).