benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid

C32H36F2N4O3 — CID 68647474

IUPACbenzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid
SMILESCC(C)(C)[C@@H](NC[C@H](O)CN(Cc1ccccc1)C(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C32H36F2N4O3/c1-32(2,3)29(35-17-25(39)20-38(31(40)41)19-23-12-8-5-9-13-23)30-36-28(26-16-24(33)14-15-27(26)34)21-37(30)18-22-10-6-4-7-11-22/h4-16,21,25,29,35,39H,17-20H2,1-3H3,(H,40,41)/t25-,29-/m0/s1
InChIKeyAIDYCXCKUNPPAJ-SVEHJYQDSA-N
MW562.66 g/mol
LogP6.09
Rot. Bonds11

About benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid

benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid (PubChem CID 68647474) has the molecular formula C32H36F2N4O3 and a molecular weight of 562.66 g/mol. Its IUPAC name is benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid
PubChem CID68647474
Molecular FormulaC32H36F2N4O3
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Namebenzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid
SMILESCC(C)(C)[C@@H](NC[C@H](O)CN(Cc1ccccc1)C(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C32H36F2N4O3/c1-32(2,3)29(35-17-25(39)20-38(31(40)41)19-23-12-8-5-9-13-23)30-36-28(26-16-24(33)14-15-27(26)34)21-37(30)18-22-10-6-4-7-11-22/h4-16,21,25,29,35,39H,17-20H2,1-3H3,(H,40,41)/t25-,29-/m0/s1
InChIKeyAIDYCXCKUNPPAJ-SVEHJYQDSA-N
XLogP6.09
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid?
The IUPAC name of benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid (CID 68647474) is benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid is CC(C)(C)[C@@H](NC[C@H](O)CN(Cc1ccccc1)C(=O)O)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid?
The InChIKey is AIDYCXCKUNPPAJ-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H36F2N4O3/c1-32(2,3)29(35-17-25(39)20-38(31(40)41)19-23-12-8-5-9-13-23)30-36-28(26-16-24(33)14-15-27(26)34)21-37(30)18-22-10-6-4-7-11-22/h4-16,21,25,29,35,39H,17-20H2,1-3H3,(H,40,41)/t25-,29-/m0/s1.
What are the key properties of benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid?
benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid has a molecular weight of 562.66 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid is sourced from PubChem (CID 68647474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).