(3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C34H51N7O2 — CID 67285956

About (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 67285956) has the molecular formula C34H51N7O2 and a molecular weight of 589.83 g/mol. Its IUPAC name is (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 67285956
• Molecular Formula: C34H51N7O2
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.41
• IUPAC Name: (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCCCC1N(Cc2ccc(CN(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)[C@H](C(=O)O)CC12CCN(CC(C)(C)C)CC2
• InChI: InChI=1S/C34H51N7O2/c1-5-6-7-29-34(12-18-39(19-13-34)25-33(2,3)4)20-28(32(42)43)41(29)22-27-10-8-26(9-11-27)21-40(23-30-35-14-15-36-30)24-31-37-16-17-38-31/h8-11,14-17,28-29H,5-7,12-13,18-25H2,1-4H3,(H,35,36)(H,37,38)(H,42,43)/t28-,29?/m0/s1
• InChIKey: TZGPJVAUEIKPMZ-XLTVJXRZSA-N
• XLogP: 5.68
• TPSA: 104.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 67285956) is (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCCC1N(Cc2ccc(CN(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)[C@H](C(=O)O)CC12CCN(CC(C)(C)C)CC2.

What is the InChIKey of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is TZGPJVAUEIKPMZ-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H51N7O2/c1-5-6-7-29-34(12-18-39(19-13-34)25-33(2,3)4)20-28(32(42)43)41(29)22-27-10-8-26(9-11-27)21-40(23-30-35-14-15-36-30)24-31-37-16-17-38-31/h8-11,14-17,28-29H,5-7,12-13,18-25H2,1-4H3,(H,35,36)(H,37,38)(H,42,43)/t28-,29?/m0/s1.

What are the key properties of (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 589.83 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-1-butyl-8-(2,2-dimethylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 67285956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).