(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C12H21N5O6 — CID 145455067

IUPAC(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIInChI=1S/C12H21N5O6/c13-6(1-3-8(14)18)11(21)16-5-10(20)17-7(12(22)23)2-4-9(15)19/h6-7H,1-5,13H2,(H2,14,18)(H2,15,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7-/m0/s1
InChIKeyCLPQUWHBWXFJOX-BQBZGAKWSA-N
MW331.33 g/mol
LogP-3.47
Rot. Bonds11

About (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 145455067) has the molecular formula C12H21N5O6 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID145455067
Molecular FormulaC12H21N5O6
Molecular Weight331.33 g/mol
Exact Mass331.15
IUPAC Name(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIInChI=1S/C12H21N5O6/c13-6(1-3-8(14)18)11(21)16-5-10(20)17-7(12(22)23)2-4-9(15)19/h6-7H,1-5,13H2,(H2,14,18)(H2,15,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7-/m0/s1
InChIKeyCLPQUWHBWXFJOX-BQBZGAKWSA-N
XLogP-3.47
TPSA207.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 5-3.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175935113
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18479691
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265240
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18478509
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480503
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid
CID 18479701
(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 25062155

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 145455067) is (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is CLPQUWHBWXFJOX-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H21N5O6/c13-6(1-3-8(14)18)11(21)16-5-10(20)17-7(12(22)23)2-4-9(15)19/h6-7H,1-5,13H2,(H2,14,18)(H2,15,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 331.33 g/mol, XLogP of -3.47, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).