[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid

C30H35N7O3 — CID 21084420

IUPAC[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1(Cc2ccc(NC(=O)c3ccc(CN(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)cc2)CCCCC1
InChIInChI=1S/C30H35N7O3/c38-28(35-25-10-6-22(7-11-25)18-30(36-29(39)40)12-2-1-3-13-30)24-8-4-23(5-9-24)19-37(20-26-31-14-15-32-26)21-27-33-16-17-34-27/h4-11,14-17,36H,1-3,12-13,18-21H2,(H,31,32)(H,33,34)(H,35,38)(H,39,40)
InChIKeyVQXBNRFNSPQIIG-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.10
Rot. Bonds11

About [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid

[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid (PubChem CID 21084420) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid
PubChem CID21084420
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1(Cc2ccc(NC(=O)c3ccc(CN(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)cc2)CCCCC1
InChIInChI=1S/C30H35N7O3/c38-28(35-25-10-6-22(7-11-25)18-30(36-29(39)40)12-2-1-3-13-30)24-8-4-23(5-9-24)19-37(20-26-31-14-15-32-26)21-27-33-16-17-34-27/h4-11,14-17,36H,1-3,12-13,18-21H2,(H,31,32)(H,33,34)(H,35,38)(H,39,40)
InChIKeyVQXBNRFNSPQIIG-UHFFFAOYSA-N
XLogP5.10
TPSA139.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid with MolForge

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Related Compounds

4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
CID 10435884
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
CID 10369575
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzamide
CID 11950262
cyclohexyl-[[4-[[4-[[1H-imidazol-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]phenyl]methyl]carbamic acid
CID 21084424
N-[4-(4-aminoheptan-4-yl)phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methyl-2-pyridinyl)methyl]amino]methyl]benzamide
CID 174474874
N-[4-(4-aminoheptan-4-yl)phenyl]-4-[[(5-ethyl-2-pyridinyl)methyl-(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 174475085
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1-(1H-imidazol-2-yl)butyl-(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 21084508
N-[1-(aminomethyl)cyclopentyl]-4-benzamidobenzamide
CID 119567292
4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
CID 71218653
N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 70834558
4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
CID 71218638
N-(1H-imidazol-2-ylmethyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65241416

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid?
The IUPAC name of [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid (CID 21084420) is [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid?
The canonical SMILES for [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid is O=C(O)NC1(Cc2ccc(NC(=O)c3ccc(CN(Cc4ncc[nH]4)Cc4ncc[nH]4)cc3)cc2)CCCCC1.
What is the InChIKey of [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid?
The InChIKey is VQXBNRFNSPQIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c38-28(35-25-10-6-22(7-11-25)18-30(36-29(39)40)12-2-1-3-13-30)24-8-4-23(5-9-24)19-37(20-26-31-14-15-32-26)21-27-33-16-17-34-27/h4-11,14-17,36H,1-3,12-13,18-21H2,(H,31,32)(H,33,34)(H,35,38)(H,39,40).
What are the key properties of [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid?
[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid has a molecular weight of 541.66 g/mol, XLogP of 5.10, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 21084420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).