(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione

C12H21N5O2 — CID 57187110

IUPAC(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
SMILESNCCCC[C@H](N)C(=O)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C12H21N5O2/c13-4-2-1-3-9(14)11(18)12(19)10(15)5-8-6-16-7-17-8/h6-7,9-10H,1-5,13-15H2,(H,16,17)/t9-,10-/m0/s1
InChIKeyJAHKLUUTNQDOKB-UWVGGRQHSA-N
MW267.33 g/mol
LogP-1.13
Rot. Bonds9

About (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione

(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione (PubChem CID 57187110) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
PubChem CID57187110
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
SMILESNCCCC[C@H](N)C(=O)C(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C12H21N5O2/c13-4-2-1-3-9(14)11(18)12(19)10(15)5-8-6-16-7-17-8/h6-7,9-10H,1-5,13-15H2,(H,16,17)/t9-,10-/m0/s1
InChIKeyJAHKLUUTNQDOKB-UWVGGRQHSA-N
XLogP-1.13
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87858310
4,8-diamino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-methylamino]-3-oxooctanoic acid
CID 126634424
(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
CID 67571460
2-aminobutanedioic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174052853
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14208660
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate
CID 88654135
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 145455788
4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303570
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175984495
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione?
The IUPAC name of (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione (CID 57187110) is (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione.
What is the SMILES notation for (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione?
The canonical SMILES for (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione is NCCCC[C@H](N)C(=O)C(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione?
The InChIKey is JAHKLUUTNQDOKB-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N5O2/c13-4-2-1-3-9(14)11(18)12(19)10(15)5-8-6-16-7-17-8/h6-7,9-10H,1-5,13-15H2,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione?
(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione has a molecular weight of 267.33 g/mol, XLogP of -1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione is sourced from PubChem (CID 57187110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).