4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C19H26N4O7 — CID 22697921

IUPAC4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C19H26N4O7/c1-11(19(29)30)22-15(24)10-21-18(28)14(9-12-5-3-2-4-6-12)23-17(27)13(20)7-8-16(25)26/h2-6,11,13-14H,7-10,20H2,1H3,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30)
InChIKeyXOFYLROMNCCKBO-UHFFFAOYSA-N
MW422.44 g/mol
LogP-1.39
Rot. Bonds12

About 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697921) has the molecular formula C19H26N4O7 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22697921
Molecular FormulaC19H26N4O7
Molecular Weight422.44 g/mol
Exact Mass422.18
IUPAC Name4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C19H26N4O7/c1-11(19(29)30)22-15(24)10-21-18(28)14(9-12-5-3-2-4-6-12)23-17(27)13(20)7-8-16(25)26/h2-6,11,13-14H,7-10,20H2,1H3,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30)
InChIKeyXOFYLROMNCCKBO-UHFFFAOYSA-N
XLogP-1.39
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251830
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697783
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697923
(4S)-4-amino-5-[[2-[[2-[[(2S)-1-[[2-(hydroxymethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 171850442
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11513602
5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18482055
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
(3S)-3-amino-4-[[2-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 10210353
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697245

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22697921) is 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XOFYLROMNCCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O7/c1-11(19(29)30)22-15(24)10-21-18(28)14(9-12-5-3-2-4-6-12)23-17(27)13(20)7-8-16(25)26/h2-6,11,13-14H,7-10,20H2,1H3,(H,21,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30).
What are the key properties of 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 422.44 g/mol, XLogP of -1.39, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).