3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid

C29H43N7O2 — CID 11613328

IUPAC3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid
SMILESCn1ccnc1CN(Cc1ccc(CN(CCCCN2CCCCC2)CCC(=O)O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C29H43N7O2/c1-33-20-14-32-28(33)24-36(23-27-30-12-13-31-27)22-26-9-7-25(8-10-26)21-35(19-11-29(37)38)18-6-5-17-34-15-3-2-4-16-34/h7-10,12-14,20H,2-6,11,15-19,21-24H2,1H3,(H,30,31)(H,37,38)
InChIKeySKJSWUJZMQRSJH-UHFFFAOYSA-N
MW521.71 g/mol
LogP3.89
Rot. Bonds16

About 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid

3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid (PubChem CID 11613328) has the molecular formula C29H43N7O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid
PubChem CID11613328
Molecular FormulaC29H43N7O2
Molecular Weight521.71 g/mol
Exact Mass521.35
IUPAC Name3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid
SMILESCn1ccnc1CN(Cc1ccc(CN(CCCCN2CCCCC2)CCC(=O)O)cc1)Cc1ncc[nH]1
InChIInChI=1S/C29H43N7O2/c1-33-20-14-32-28(33)24-36(23-27-30-12-13-31-27)22-26-9-7-25(8-10-26)21-35(19-11-29(37)38)18-6-5-17-34-15-3-2-4-16-34/h7-10,12-14,20H,2-6,11,15-19,21-24H2,1H3,(H,30,31)(H,37,38)
InChIKeySKJSWUJZMQRSJH-UHFFFAOYSA-N
XLogP3.89
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid?
The IUPAC name of 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid (CID 11613328) is 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid is Cn1ccnc1CN(Cc1ccc(CN(CCCCN2CCCCC2)CCC(=O)O)cc1)Cc1ncc[nH]1.
What is the InChIKey of 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid?
The InChIKey is SKJSWUJZMQRSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O2/c1-33-20-14-32-28(33)24-36(23-27-30-12-13-31-27)22-26-9-7-25(8-10-26)21-35(19-11-29(37)38)18-6-5-17-34-15-3-2-4-16-34/h7-10,12-14,20H,2-6,11,15-19,21-24H2,1H3,(H,30,31)(H,37,38).
What are the key properties of 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid?
3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid has a molecular weight of 521.71 g/mol, XLogP of 3.89, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-(4-piperidin-1-ylbutyl)amino]propanoic acid is sourced from PubChem (CID 11613328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).