5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C20H37N5O7 — CID 18301118

IUPAC5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C20H37N5O7/c1-9(2)8-12(21)17(28)25-16(11(5)26)19(30)24-15(10(3)4)18(29)23-13(20(31)32)6-7-14(22)27/h9-13,15-16,26H,6-8,21H2,1-5H3,(H2,22,27)(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyJTRLARFIXBKZHM-UHFFFAOYSA-N
MW459.54 g/mol
LogP-1.80
Rot. Bonds14

About 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18301118) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID18301118
Molecular FormulaC20H37N5O7
Molecular Weight459.54 g/mol
Exact Mass459.27
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)C)C(C)O
InChIInChI=1S/C20H37N5O7/c1-9(2)8-12(21)17(28)25-16(11(5)26)19(30)24-15(10(3)4)18(29)23-13(20(31)32)6-7-14(22)27/h9-13,15-16,26H,6-8,21H2,1-5H3,(H2,22,27)(H,23,29)(H,24,30)(H,25,28)(H,31,32)
InChIKeyJTRLARFIXBKZHM-UHFFFAOYSA-N
XLogP-1.80
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22705154
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18300658
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18301997
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18253095
(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 71351306
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18483360
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 10187327
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18222260
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18483480
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 22705152
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18220825

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 18301118) is 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)C)C(C)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is JTRLARFIXBKZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-9(2)8-12(21)17(28)25-16(11(5)26)19(30)24-15(10(3)4)18(29)23-13(20(31)32)6-7-14(22)27/h9-13,15-16,26H,6-8,21H2,1-5H3,(H2,22,27)(H,23,29)(H,24,30)(H,25,28)(H,31,32).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 459.54 g/mol, XLogP of -1.80, 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-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18301118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).