benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate

C36H46N4O3 — CID 90178815

IUPACbenzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate
SMILESCC[C@@H](CN[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C)OC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H46N4O3/c1-7-30(43-36(5,6)39-34(41)42-26-28-19-13-9-14-20-28)23-37-32(35(2,3)4)33-38-31(29-21-15-10-16-22-29)25-40(33)24-27-17-11-8-12-18-27/h8-22,25,30,32,37H,7,23-24,26H2,1-6H3,(H,39,41)/t30-,32-/m0/s1
InChIKeyURVCNGWAFAFNKI-CDZUIXILSA-N
MW582.79 g/mol
LogP7.73
Rot. Bonds13

About benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate

benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate (PubChem CID 90178815) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate
PubChem CID90178815
Molecular FormulaC36H46N4O3
Molecular Weight582.79 g/mol
Exact Mass582.36
IUPAC Namebenzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate
SMILESCC[C@@H](CN[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C)OC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H46N4O3/c1-7-30(43-36(5,6)39-34(41)42-26-28-19-13-9-14-20-28)23-37-32(35(2,3)4)33-38-31(29-21-15-10-16-22-29)25-40(33)24-27-17-11-8-12-18-27/h8-22,25,30,32,37H,7,23-24,26H2,1-6H3,(H,39,41)/t30-,32-/m0/s1
InChIKeyURVCNGWAFAFNKI-CDZUIXILSA-N
XLogP7.73
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 59518828
2-[4-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]-3-hydroxybutyl]isoindole-1,3-dione
CID 59518827
2-[4-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetic acid
CID 20610983
(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide
CID 140540837
1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
CID 73232789
benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 89391870
N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76616019
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
CID 73232875
benzyl N-[(1S)-2,2-dimethyl-1-(2H-tetrazol-5-yl)propyl]carbamate
CID 57463446
tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
CID 90795645
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate (CID 90178815) is benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate is CC[C@@H](CN[C@@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C)OC(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate?
The InChIKey is URVCNGWAFAFNKI-CDZUIXILSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-7-30(43-36(5,6)39-34(41)42-26-28-19-13-9-14-20-28)23-37-32(35(2,3)4)33-38-31(29-21-15-10-16-22-29)25-40(33)24-27-17-11-8-12-18-27/h8-22,25,30,32,37H,7,23-24,26H2,1-6H3,(H,39,41)/t30-,32-/m0/s1.
What are the key properties of benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate?
benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate has a molecular weight of 582.79 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S)-1-[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]amino]butan-2-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 90178815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).