4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C33H44N4O8 — CID 123651645

IUPAC4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C33H44N4O8/c1-32(2,36-30(44)24(19-22-11-7-5-8-12-22)34-26(38)15-17-28(40)41)21-33(3,4)37-31(45)25(20-23-13-9-6-10-14-23)35-27(39)16-18-29(42)43/h5-14,24-25H,15-21H2,1-4H3,(H,34,38)(H,35,39)(H,36,44)(H,37,45)(H,40,41)(H,42,43)
InChIKeyPULIEESCCQVXFD-UHFFFAOYSA-N
MW624.74 g/mol
LogP2.35
Rot. Bonds18

About 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 123651645) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID123651645
Molecular FormulaC33H44N4O8
Molecular Weight624.74 g/mol
Exact Mass624.32
IUPAC Name4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C33H44N4O8/c1-32(2,36-30(44)24(19-22-11-7-5-8-12-22)34-26(38)15-17-28(40)41)21-33(3,4)37-31(45)25(20-23-13-9-6-10-14-23)35-27(39)16-18-29(42)43/h5-14,24-25H,15-21H2,1-4H3,(H,34,38)(H,35,39)(H,36,44)(H,37,45)(H,40,41)(H,42,43)
InChIKeyPULIEESCCQVXFD-UHFFFAOYSA-N
XLogP2.35
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]pentanamide
CID 159234420
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)propanamide
CID 4268964
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 123651645) is 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(CC(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PULIEESCCQVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O8/c1-32(2,36-30(44)24(19-22-11-7-5-8-12-22)34-26(38)15-17-28(40)41)21-33(3,4)37-31(45)25(20-23-13-9-6-10-14-23)35-27(39)16-18-29(42)43/h5-14,24-25H,15-21H2,1-4H3,(H,34,38)(H,35,39)(H,36,44)(H,37,45)(H,40,41)(H,42,43).
What are the key properties of 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 624.74 g/mol, XLogP of 2.35, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-2,4-dimethylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123651645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).