methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C26H33FN2O4 — CID 159904050

IUPACmethyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccc(F)cc1
InChIInChI=1S/C26H33FN2O4/c1-17(2)14-23(26(32)33-4)29-25(31)22(16-19-8-6-5-7-9-19)28-24(30)18(3)15-20-10-12-21(27)13-11-20/h5-13,17-18,22-23H,14-16H2,1-4H3,(H,28,30)(H,29,31)/t18-,22-,23-/m1/s1
InChIKeyHURWJJVPRITPCF-SXSPYAJSSA-N
MW456.56 g/mol
LogP3.44
Rot. Bonds11

About methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 159904050) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID159904050
Molecular FormulaC26H33FN2O4
Molecular Weight456.56 g/mol
Exact Mass456.24
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccc(F)cc1
InChIInChI=1S/C26H33FN2O4/c1-17(2)14-23(26(32)33-4)29-25(31)22(16-19-8-6-5-7-9-19)28-24(30)18(3)15-20-10-12-21(27)13-11-20/h5-13,17-18,22-23H,14-16H2,1-4H3,(H,28,30)(H,29,31)/t18-,22-,23-/m1/s1
InChIKeyHURWJJVPRITPCF-SXSPYAJSSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 148821257
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 159904050) is methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is HURWJJVPRITPCF-SXSPYAJSSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-17(2)14-23(26(32)33-4)29-25(31)22(16-19-8-6-5-7-9-19)28-24(30)18(3)15-20-10-12-21(27)13-11-20/h5-13,17-18,22-23H,14-16H2,1-4H3,(H,28,30)(H,29,31)/t18-,22-,23-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 456.56 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 159904050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).