2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid

C20H37N5O6 — CID 22704838

IUPAC2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C20H37N5O6/c1-6-11(4)16(20(30)31)25-17(27)12(5)23-19(29)14(7-8-15(22)26)24-18(28)13(21)9-10(2)3/h10-14,16H,6-9,21H2,1-5H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31)
InChIKeyZJJWQHJCJRTDER-UHFFFAOYSA-N
MW443.55 g/mol
LogP-0.77
Rot. Bonds14

About 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 22704838) has the molecular formula C20H37N5O6 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
PubChem CID22704838
Molecular FormulaC20H37N5O6
Molecular Weight443.55 g/mol
Exact Mass443.27
IUPAC Name2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C20H37N5O6/c1-6-11(4)16(20(30)31)25-17(27)12(5)23-19(29)14(7-8-15(22)26)24-18(28)13(21)9-10(2)3/h10-14,16H,6-9,21H2,1-5H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31)
InChIKeyZJJWQHJCJRTDER-UHFFFAOYSA-N
XLogP-0.77
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18222092
5-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22702638
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22706145
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22704845
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
5-amino-2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22702581
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 10169710
2-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18242915
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22702637
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18743229
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22701577

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 22704838) is 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is ZJJWQHJCJRTDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6/c1-6-11(4)16(20(30)31)25-17(27)12(5)23-19(29)14(7-8-15(22)26)24-18(28)13(21)9-10(2)3/h10-14,16H,6-9,21H2,1-5H3,(H2,22,26)(H,23,29)(H,24,28)(H,25,27)(H,30,31).
What are the key properties of 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 443.55 g/mol, XLogP of -0.77, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 22704838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).