benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate

C28H33N7O3 — CID 10481632

IUPACbenzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate
SMILESO=C(NCCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C28H33N7O3/c36-27(33-12-4-5-13-34-28(37)38-21-23-6-2-1-3-7-23)24-10-8-22(9-11-24)18-35(19-25-29-14-15-30-25)20-26-31-16-17-32-26/h1-3,6-11,14-17H,4-5,12-13,18-21H2,(H,29,30)(H,31,32)(H,33,36)(H,34,37)
InChIKeyAAIGULRIHGLSKM-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.77
Rot. Bonds14

About benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate

benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate (PubChem CID 10481632) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate
PubChem CID10481632
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Namebenzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate
SMILESO=C(NCCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C28H33N7O3/c36-27(33-12-4-5-13-34-28(37)38-21-23-6-2-1-3-7-23)24-10-8-22(9-11-24)18-35(19-25-29-14-15-30-25)20-26-31-16-17-32-26/h1-3,6-11,14-17H,4-5,12-13,18-21H2,(H,29,30)(H,31,32)(H,33,36)(H,34,37)
InChIKeyAAIGULRIHGLSKM-UHFFFAOYSA-N
XLogP3.77
TPSA128.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate (CID 10481632) is benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate is O=C(NCCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate?
The InChIKey is AAIGULRIHGLSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c36-27(33-12-4-5-13-34-28(37)38-21-23-6-2-1-3-7-23)24-10-8-22(9-11-24)18-35(19-25-29-14-15-30-25)20-26-31-16-17-32-26/h1-3,6-11,14-17H,4-5,12-13,18-21H2,(H,29,30)(H,31,32)(H,33,36)(H,34,37).
What are the key properties of benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate?
benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate has a molecular weight of 515.62 g/mol, XLogP of 3.77, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]butyl]carbamate is sourced from PubChem (CID 10481632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).