2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C22H33N5O6 — CID 18482142

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C22H33N5O6/c1-3-13(2)19(22(33)25-12-18(29)30)27-21(32)16(11-14-7-5-4-6-8-14)26-20(31)15(23)9-10-17(24)28/h4-8,13,15-16,19H,3,9-12,23H2,1-2H3,(H2,24,28)(H,25,33)(H,26,31)(H,27,32)(H,29,30)
InChIKeyZFCXVBGQKDIDGA-UHFFFAOYSA-N
MW463.54 g/mol
LogP-0.96
Rot. Bonds14

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18482142) has the molecular formula C22H33N5O6 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID18482142
Molecular FormulaC22H33N5O6
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C22H33N5O6/c1-3-13(2)19(22(33)25-12-18(29)30)27-21(32)16(11-14-7-5-4-6-8-14)26-20(31)15(23)9-10-17(24)28/h4-8,13,15-16,19H,3,9-12,23H2,1-2H3,(H2,24,28)(H,25,33)(H,26,31)(H,27,32)(H,29,30)
InChIKeyZFCXVBGQKDIDGA-UHFFFAOYSA-N
XLogP-0.96
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14332082
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18478234
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18296786
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18482164
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18480570
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697908
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18482002
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11216971
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 18482142) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is ZFCXVBGQKDIDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6/c1-3-13(2)19(22(33)25-12-18(29)30)27-21(32)16(11-14-7-5-4-6-8-14)26-20(31)15(23)9-10-17(24)28/h4-8,13,15-16,19H,3,9-12,23H2,1-2H3,(H2,24,28)(H,25,33)(H,26,31)(H,27,32)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 463.54 g/mol, XLogP of -0.96, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18482142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).