benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

C31H29F3N4O5 — CID 10326151

IUPACbenzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C31H29F3N4O5/c1-21(26(39)20-42-28-18-27(31(32,33)34)37-38(28)24-15-9-4-10-16-24)35-29(40)25(17-22-11-5-2-6-12-22)36-30(41)43-19-23-13-7-3-8-14-23/h2-16,18,21,25H,17,19-20H2,1H3,(H,35,40)(H,36,41)/t21-,25-/m0/s1
InChIKeyQVIHZJMBDWSNCP-OFVILXPXSA-N
MW594.59 g/mol
LogP4.88
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 10326151) has the molecular formula C31H29F3N4O5 and a molecular weight of 594.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID10326151
Molecular FormulaC31H29F3N4O5
Molecular Weight594.59 g/mol
Exact Mass594.21
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C31H29F3N4O5/c1-21(26(39)20-42-28-18-27(31(32,33)34)37-38(28)24-15-9-4-10-16-24)35-29(40)25(17-22-11-5-2-6-12-22)36-30(41)43-19-23-13-7-3-8-14-23/h2-16,18,21,25H,17,19-20H2,1H3,(H,35,40)(H,36,41)/t21-,25-/m0/s1
InChIKeyQVIHZJMBDWSNCP-OFVILXPXSA-N
XLogP4.88
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 10326151) is benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is QVIHZJMBDWSNCP-OFVILXPXSA-N. The full InChI is InChI=1S/C31H29F3N4O5/c1-21(26(39)20-42-28-18-27(31(32,33)34)37-38(28)24-15-9-4-10-16-24)35-29(40)25(17-22-11-5-2-6-12-22)36-30(41)43-19-23-13-7-3-8-14-23/h2-16,18,21,25H,17,19-20H2,1H3,(H,35,40)(H,36,41)/t21-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 594.59 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10326151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).