2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

C25H39N5O5 — CID 156533775

IUPAC2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
SMILESCCC(C)C(NC(C)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(N)=O)C(C)C
InChIInChI=1S/C25H39N5O5/c1-7-15(4)21(28-17(6)31)25(35)30-20(14(2)3)24(34)29-19(13-18-11-9-8-10-12-18)23(33)27-16(5)22(26)32/h8-12,14-16,19-21H,7,13H2,1-6H3,(H2,26,32)(H,27,33)(H,28,31)(H,29,34)(H,30,35)
InChIKeyADFXLFKYQTVRMJ-UHFFFAOYSA-N
MW489.62 g/mol
LogP0.40
Rot. Bonds13

About 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 156533775) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
PubChem CID156533775
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Name2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
SMILESCCC(C)C(NC(C)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(N)=O)C(C)C
InChIInChI=1S/C25H39N5O5/c1-7-15(4)21(28-17(6)31)25(35)30-20(14(2)3)24(34)29-19(13-18-11-9-8-10-12-18)23(33)27-16(5)22(26)32/h8-12,14-16,19-21H,7,13H2,1-6H3,(H2,26,32)(H,27,33)(H,28,31)(H,29,34)(H,30,35)
InChIKeyADFXLFKYQTVRMJ-UHFFFAOYSA-N
XLogP0.40
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide with MolForge

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Related Compounds

3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
CID 21148084
(3S)-3-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanoylamino]-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 71036240
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 175831333
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
CID 10530197
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 11513025
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 25264343
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156556720
2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 162873764

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
The IUPAC name of 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide (CID 156533775) is 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide.
What is the SMILES notation for 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
The canonical SMILES for 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide is CCC(C)C(NC(C)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(N)=O)C(C)C.
What is the InChIKey of 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
The InChIKey is ADFXLFKYQTVRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-7-15(4)21(28-17(6)31)25(35)30-20(14(2)3)24(34)29-19(13-18-11-9-8-10-12-18)23(33)27-16(5)22(26)32/h8-12,14-16,19-21H,7,13H2,1-6H3,(H2,26,32)(H,27,33)(H,28,31)(H,29,34)(H,30,35).
What are the key properties of 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 489.62 g/mol, XLogP of 0.40, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 156533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).