(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C11H22N4O4 — CID 11000252

IUPAC(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIInChI=1S/C11H22N4O4/c12-6-2-1-3-8(10(14)18)15-11(19)7(13)4-5-9(16)17/h7-8H,1-6,12-13H2,(H2,14,18)(H,15,19)(H,16,17)/t7-,8-/m0/s1
InChIKeyPEGMALXRPAOLJR-YUMQZZPRSA-N
MW274.32 g/mol
LogP-1.72
Rot. Bonds10

About (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11000252) has the molecular formula C11H22N4O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11000252
Molecular FormulaC11H22N4O4
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIInChI=1S/C11H22N4O4/c12-6-2-1-3-8(10(14)18)15-11(19)7(13)4-5-9(16)17/h7-8H,1-6,12-13H2,(H2,14,18)(H,15,19)(H,16,17)/t7-,8-/m0/s1
InChIKeyPEGMALXRPAOLJR-YUMQZZPRSA-N
XLogP-1.72
TPSA161.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
(4S)-4-amino-5-[[(2S)-6-amino-1-deuteriooxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 175795932
6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 22697062
4-amino-5-[[5-amino-1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265061
6-amino-2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18263363
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697075
4-amino-5-[[6-amino-1-[[5-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697112
4-amino-5-[(1-amino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 167519008
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22697287
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18264534

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 11000252) is (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PEGMALXRPAOLJR-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H22N4O4/c12-6-2-1-3-8(10(14)18)15-11(19)7(13)4-5-9(16)17/h7-8H,1-6,12-13H2,(H2,14,18)(H,15,19)(H,16,17)/t7-,8-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 274.32 g/mol, XLogP of -1.72, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11000252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).