benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate

C34H42N2O4 — CID 157159592

IUPACbenzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)CNC[C@H](C)c1ccccc1)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H42N2O4/c1-25(2)19-32(34(39)40-24-28-15-9-5-10-16-28)36-33(38)30(20-27-13-7-4-8-14-27)21-31(37)23-35-22-26(3)29-17-11-6-12-18-29/h4-18,25-26,30,32,35H,19-24H2,1-3H3,(H,36,38)/t26-,30-,32+/m0/s1
InChIKeyVCHIFLPRBUXONH-WXALXNGTSA-N
MW542.72 g/mol
LogP5.47
Rot. Bonds16

About benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate

benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate (PubChem CID 157159592) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
PubChem CID157159592
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Namebenzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)CNC[C@H](C)c1ccccc1)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H42N2O4/c1-25(2)19-32(34(39)40-24-28-15-9-5-10-16-28)36-33(38)30(20-27-13-7-4-8-14-27)21-31(37)23-35-22-26(3)29-17-11-6-12-18-29/h4-18,25-26,30,32,35H,19-24H2,1-3H3,(H,36,38)/t26-,30-,32+/m0/s1
InChIKeyVCHIFLPRBUXONH-WXALXNGTSA-N
XLogP5.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate
CID 168786751
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide
CID 155229902
benzyl (2S)-2-[[(2S)-2-[[2-[[acetyl(phenylmethoxy)amino]methyl]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 101008698
benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 141449734
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate
CID 165343510
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate (CID 157159592) is benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)CNC[C@H](C)c1ccccc1)Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate?
The InChIKey is VCHIFLPRBUXONH-WXALXNGTSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-25(2)19-32(34(39)40-24-28-15-9-5-10-16-28)36-33(38)30(20-27-13-7-4-8-14-27)21-31(37)23-35-22-26(3)29-17-11-6-12-18-29/h4-18,25-26,30,32,35H,19-24H2,1-3H3,(H,36,38)/t26-,30-,32+/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate?
benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate has a molecular weight of 542.72 g/mol, XLogP of 5.47, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 157159592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).