2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C26H38N6O5S — CID 19997389

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C26H38N6O5S/c1-4-16(2)22(32-23(33)19(27)10-11-38-3)25(35)30-20(12-17-8-6-5-7-9-17)24(34)31-21(26(36)37)13-18-14-28-15-29-18/h5-9,14-16,19-22H,4,10-13,27H2,1-3H3,(H,28,29)(H,30,35)(H,31,34)(H,32,33)(H,36,37)
InChIKeyIZRSBZRUXDRXRK-UHFFFAOYSA-N
MW546.69 g/mol
LogP0.86
Rot. Bonds16

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19997389) has the molecular formula C26H38N6O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID19997389
Molecular FormulaC26H38N6O5S
Molecular Weight546.69 g/mol
Exact Mass546.26
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C26H38N6O5S/c1-4-16(2)22(32-23(33)19(27)10-11-38-3)25(35)30-20(12-17-8-6-5-7-9-17)24(34)31-21(26(36)37)13-18-14-28-15-29-18/h5-9,14-16,19-22H,4,10-13,27H2,1-3H3,(H,28,29)(H,30,35)(H,31,34)(H,32,33)(H,36,37)
InChIKeyIZRSBZRUXDRXRK-UHFFFAOYSA-N
XLogP0.86
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19996991
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 19997115
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222857
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 134827053
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18311707
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 19996906
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11665146
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 145456975
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19996904
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22655463
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953756
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18311307

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 19997389) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IZRSBZRUXDRXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O5S/c1-4-16(2)22(32-23(33)19(27)10-11-38-3)25(35)30-20(12-17-8-6-5-7-9-17)24(34)31-21(26(36)37)13-18-14-28-15-29-18/h5-9,14-16,19-22H,4,10-13,27H2,1-3H3,(H,28,29)(H,30,35)(H,31,34)(H,32,33)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 546.69 g/mol, XLogP of 0.86, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19997389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).