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

C32H36F2N4O3 — CID 59518855

IUPACbenzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)[C@@H](NC[C@H](O)CNC(=O)OCc1ccccc1)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C32H36F2N4O3/c1-32(2,3)29(35-17-25(39)18-36-31(40)41-21-23-12-8-5-9-13-23)30-37-28(26-16-24(33)14-15-27(26)34)20-38(30)19-22-10-6-4-7-11-22/h4-16,20,25,29,35,39H,17-19,21H2,1-3H3,(H,36,40)/t25-,29-/m0/s1
InChIKeyXBZZODFANQPAKN-SVEHJYQDSA-N
MW562.66 g/mol
LogP5.84
Rot. Bonds11

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

benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate (PubChem CID 59518855) has the molecular formula C32H36F2N4O3 and a molecular weight of 562.66 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate
PubChem CID59518855
Molecular FormulaC32H36F2N4O3
Molecular Weight562.66 g/mol
Exact Mass562.28
IUPAC Namebenzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)[C@@H](NC[C@H](O)CNC(=O)OCc1ccccc1)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C32H36F2N4O3/c1-32(2,3)29(35-17-25(39)18-36-31(40)41-21-23-12-8-5-9-13-23)30-37-28(26-16-24(33)14-15-27(26)34)20-38(30)19-22-10-6-4-7-11-22/h4-16,20,25,29,35,39H,17-19,21H2,1-3H3,(H,36,40)/t25-,29-/m0/s1
InChIKeyXBZZODFANQPAKN-SVEHJYQDSA-N
XLogP5.84
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate (CID 59518855) is benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate is CC(C)(C)[C@@H](NC[C@H](O)CNC(=O)OCc1ccccc1)c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate?
The InChIKey is XBZZODFANQPAKN-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H36F2N4O3/c1-32(2,3)29(35-17-25(39)18-36-31(40)41-21-23-12-8-5-9-13-23)30-37-28(26-16-24(33)14-15-27(26)34)20-38(30)19-22-10-6-4-7-11-22/h4-16,20,25,29,35,39H,17-19,21H2,1-3H3,(H,36,40)/t25-,29-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate?
benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate has a molecular weight of 562.66 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 59518855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).