5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C22H33N5O7 — CID 18301677

IUPAC5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-12(2)9-15(23)20(31)27-17(10-13-3-5-14(28)6-4-13)21(32)25-11-19(30)26-16(22(33)34)7-8-18(24)29/h3-6,12,15-17,28H,7-11,23H2,1-2H3,(H2,24,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
InChIKeyCGHVSCBVAIFVPQ-UHFFFAOYSA-N
MW479.53 g/mol
LogP-1.26
Rot. Bonds14

About 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18301677) has the molecular formula C22H33N5O7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID18301677
Molecular FormulaC22H33N5O7
Molecular Weight479.53 g/mol
Exact Mass479.24
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-12(2)9-15(23)20(31)27-17(10-13-3-5-14(28)6-4-13)21(32)25-11-19(30)26-16(22(33)34)7-8-18(24)29/h3-6,12,15-17,28H,7-11,23H2,1-2H3,(H2,24,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
InChIKeyCGHVSCBVAIFVPQ-UHFFFAOYSA-N
XLogP-1.26
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18484099
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22704799
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 46195741
5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19952544
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoic acid
CID 18301682
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18484160
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175804762
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18301664
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299676
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812
4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 22705343

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18301677) is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is CGHVSCBVAIFVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7/c1-12(2)9-15(23)20(31)27-17(10-13-3-5-14(28)6-4-13)21(32)25-11-19(30)26-16(22(33)34)7-8-18(24)29/h3-6,12,15-17,28H,7-11,23H2,1-2H3,(H2,24,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 479.53 g/mol, XLogP of -1.26, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18301677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).