(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

C27H33N3O6 — CID 56636605

IUPAC(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)C[C@H](N[C@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O6/c1-18(2)14-22(26(34)36-17-21-12-8-5-9-13-21)28-19(3)24(31)30-23(25(32)33)16-29(27(30)35)15-20-10-6-4-7-11-20/h4-13,18-19,22-23,28H,14-17H2,1-3H3,(H,32,33)/t19-,22+,23+/m1/s1
InChIKeyAUHMUPFSFUJFMB-OIBXWCBGSA-N
MW495.58 g/mol
LogP3.04
Rot. Bonds11

About (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 56636605) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID56636605
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(C)C[C@H](N[C@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O6/c1-18(2)14-22(26(34)36-17-21-12-8-5-9-13-21)28-19(3)24(31)30-23(25(32)33)16-29(27(30)35)15-20-10-6-4-7-11-20/h4-13,18-19,22-23,28H,14-17H2,1-3H3,(H,32,33)/t19-,22+,23+/m1/s1
InChIKeyAUHMUPFSFUJFMB-OIBXWCBGSA-N
XLogP3.04
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-1-benzyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propanoyl]imidazolidine-4-carboxylic acid
CID 56618154
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
CID 13456389
benzyl (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate
CID 131714186
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-benzyl-2-oxoimidazolidine-4-carboxylic acid
CID 13054006
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 57115635
(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70066747
1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
CID 20748871
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane
CID 143423593

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 56636605) is (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CC(C)C[C@H](N[C@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is AUHMUPFSFUJFMB-OIBXWCBGSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-18(2)14-22(26(34)36-17-21-12-8-5-9-13-21)28-19(3)24(31)30-23(25(32)33)16-29(27(30)35)15-20-10-6-4-7-11-20/h4-13,18-19,22-23,28H,14-17H2,1-3H3,(H,32,33)/t19-,22+,23+/m1/s1.
What are the key properties of (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3-[(2R)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 56636605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).