[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid

C27H34F2N4O3 — CID 68815446

IUPAC[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid
SMILESCOCC(CCN[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)O
InChIInChI=1S/C27H34F2N4O3/c1-27(2,3)24(30-13-12-20(17-36-4)31-26(34)35)25-32-23(21-14-19(28)10-11-22(21)29)16-33(25)15-18-8-6-5-7-9-18/h5-11,14,16,20,24,30-31H,12-13,15,17H2,1-4H3,(H,34,35)/t20?,24-/m0/s1
InChIKeyUQKCOGBFMFYJMW-JWIMYKKASA-N
MW500.59 g/mol
LogP5.23
Rot. Bonds11

About [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid

[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid (PubChem CID 68815446) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid
PubChem CID68815446
Molecular FormulaC27H34F2N4O3
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid
SMILESCOCC(CCN[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)O
InChIInChI=1S/C27H34F2N4O3/c1-27(2,3)24(30-13-12-20(17-36-4)31-26(34)35)25-32-23(21-14-19(28)10-11-22(21)29)16-33(25)15-18-8-6-5-7-9-18/h5-11,14,16,20,24,30-31H,12-13,15,17H2,1-4H3,(H,34,35)/t20?,24-/m0/s1
InChIKeyUQKCOGBFMFYJMW-JWIMYKKASA-N
XLogP5.23
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
CID 175108171
[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid
CID 90458663
(5R)-5-amino-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-6-fluoro-2-methoxyhexanamide
CID 140540851
benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid
CID 68647474
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
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
(3S)-1-N-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-4-methoxybutane-1,3-diamine
CID 67403839
3-[[(1R)-1-[1-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 175290332
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
(3S)-1-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluorobutane-1,3-diamine
CID 67402767
tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
CID 135140952
1-benzyl-4-(2,5-difluorophenyl)-2-methylimidazole
CID 123736359

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid?
The IUPAC name of [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid (CID 68815446) is [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid?
The canonical SMILES for [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid is COCC(CCN[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)O.
What is the InChIKey of [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid?
The InChIKey is UQKCOGBFMFYJMW-JWIMYKKASA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-27(2,3)24(30-13-12-20(17-36-4)31-26(34)35)25-32-23(21-14-19(28)10-11-22(21)29)16-33(25)15-18-8-6-5-7-9-18/h5-11,14,16,20,24,30-31H,12-13,15,17H2,1-4H3,(H,34,35)/t20?,24-/m0/s1.
What are the key properties of [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid?
[4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid has a molecular weight of 500.59 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-1-methoxybutan-2-yl]carbamic acid is sourced from PubChem (CID 68815446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).