N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide

C32H37N5O2 — CID 76616019

IUPACN-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCNC(=O)CN)C(=O)c1ccccc1
InChIInChI=1S/C32H37N5O2/c1-32(2,3)29(37(20-19-34-28(38)21-33)31(39)26-17-11-6-12-18-26)30-35-27(25-15-9-5-10-16-25)23-36(30)22-24-13-7-4-8-14-24/h4-18,23,29H,19-22,33H2,1-3H3,(H,34,38)
InChIKeyKMLDNPZZQRNRLB-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.90
Rot. Bonds10

About N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide

N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide (PubChem CID 76616019) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
PubChem CID76616019
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC NameN-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCNC(=O)CN)C(=O)c1ccccc1
InChIInChI=1S/C32H37N5O2/c1-32(2,3)29(37(20-19-34-28(38)21-33)31(39)26-17-11-6-12-18-26)30-35-27(25-15-9-5-10-16-25)23-36(30)22-24-13-7-4-8-14-24/h4-18,23,29H,19-22,33H2,1-3H3,(H,34,38)
InChIKeyKMLDNPZZQRNRLB-UHFFFAOYSA-N
XLogP4.90
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
CID 73232875
N-(3-aminopropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 73232700
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
CID 73232412
1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
CID 73232789
N-(2-aminoethyl)-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11554522
N-(3-aminopropyl)-N-[(1-benzyl-4-phenylimidazol-2-yl)-phenylmethyl]-4-methylbenzamide
CID 68813106
tert-butyl N-[3-[[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-(piperazine-1-carbonyl)amino]propyl]carbamate;ethane
CID 143412029
[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-[[(3S)-pyrrolidin-3-yl]methyl]carbamic acid
CID 163983172
N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methylbenzamide
CID 11541111
N-(3-amino-4-hydroxybutyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-2-(tetrazol-2-yl)acetamide
CID 76616075
(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 67403301

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide?
The IUPAC name of N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide (CID 76616019) is N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide?
The canonical SMILES for N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide is CC(C)(C)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)N(CCNC(=O)CN)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide?
The InChIKey is KMLDNPZZQRNRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-32(2,3)29(37(20-19-34-28(38)21-33)31(39)26-17-11-6-12-18-26)30-35-27(25-15-9-5-10-16-25)23-36(30)22-24-13-7-4-8-14-24/h4-18,23,29H,19-22,33H2,1-3H3,(H,34,38).
What are the key properties of N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide?
N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide has a molecular weight of 523.68 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 76616019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).