2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid

C20H28N6O7 — CID 22657392

IUPAC2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C20H28N6O7/c21-12(9-16(23)28)18(31)26-14(8-11-4-2-1-3-5-11)20(33)25-13(6-7-15(22)27)19(32)24-10-17(29)30/h1-5,12-14H,6-10,21H2,(H2,22,27)(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)
InChIKeyZPAXLNYUWAHNOL-UHFFFAOYSA-N
MW464.48 g/mol
LogP-3.13
Rot. Bonds14

About 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 22657392) has the molecular formula C20H28N6O7 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
PubChem CID22657392
Molecular FormulaC20H28N6O7
Molecular Weight464.48 g/mol
Exact Mass464.20
IUPAC Name2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C20H28N6O7/c21-12(9-16(23)28)18(31)26-14(8-11-4-2-1-3-5-11)20(33)25-13(6-7-15(22)27)19(32)24-10-17(29)30/h1-5,12-14H,6-10,21H2,(H2,22,27)(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)
InChIKeyZPAXLNYUWAHNOL-UHFFFAOYSA-N
XLogP-3.13
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid with MolForge

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Related Compounds

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
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14332082
3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249266
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626
2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18219099
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18482042
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221
2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22653008
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22654733
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18742349
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18479424

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 22657392) is 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid is NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is ZPAXLNYUWAHNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O7/c21-12(9-16(23)28)18(31)26-14(8-11-4-2-1-3-5-11)20(33)25-13(6-7-15(22)27)19(32)24-10-17(29)30/h1-5,12-14H,6-10,21H2,(H2,22,27)(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30).
What are the key properties of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 464.48 g/mol, XLogP of -3.13, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 22657392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).