2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C16H29N5O6 — CID 18235493

IUPAC2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-8(2)6-11(16(26)27)21-15(25)10(4-5-12(18)22)20-13(23)7-19-14(24)9(3)17/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyAXYRDNONVWJYAO-UHFFFAOYSA-N
MW387.44 g/mol
LogP-2.18
Rot. Bonds12

About 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18235493) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
PubChem CID18235493
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(C)N)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-8(2)6-11(16(26)27)21-15(25)10(4-5-12(18)22)20-13(23)7-19-14(24)9(3)17/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27)
InChIKeyAXYRDNONVWJYAO-UHFFFAOYSA-N
XLogP-2.18
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22704978
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705429
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18479868
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18235057
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145453616
2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18235591
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22704973
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18479761
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18235496
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 15980176
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 18479590

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 18235493) is 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AXYRDNONVWJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-8(2)6-11(16(26)27)21-15(25)10(4-5-12(18)22)20-13(23)7-19-14(24)9(3)17/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,24)(H,20,23)(H,21,25)(H,26,27).
What are the key properties of 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.18, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18235493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).