bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid

C17H37N9O6 — CID 118395312

IUPACbis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/2C6H14N4O2.C5H9NO2/c2*7-4(5(11)12)2-1-3-10-6(8)9;7-5(8)4-2-1-3-6-4/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4,6H,1-3H2,(H,7,8)/t3*4-/m000/s1
InChIKeySAFZWQVQHDBNGV-MOBQZEGBSA-N
MW463.54 g/mol
LogP-3.27
Rot. Bonds11

About bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid

bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 118395312) has the molecular formula C17H37N9O6 and a molecular weight of 463.54 g/mol. Its IUPAC name is bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namebis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid
PubChem CID118395312
Molecular FormulaC17H37N9O6
Molecular Weight463.54 g/mol
Exact Mass463.29
IUPAC Namebis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/2C6H14N4O2.C5H9NO2/c2*7-4(5(11)12)2-1-3-10-6(8)9;7-5(8)4-2-1-3-6-4/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4,6H,1-3H2,(H,7,8)/t3*4-/m000/s1
InChIKeySAFZWQVQHDBNGV-MOBQZEGBSA-N
XLogP-3.27
TPSA304.77 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 5-3.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20707860
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174047828
2-[(4S)-4-amino-5,6-dioxo-6-[(2S)-pyrrolidin-2-yl]hexyl]guanidine
CID 57286216
(2S)-2,6-diaminohexanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 161069597
2-aminoacetic acid;(2-aminoacetyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 173130795
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66667161
2,5-diamino-5-oxopentanoic acid;pyrrolidine-2-carboxylic acid
CID 22268904
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70192000
2-aminoacetic acid;(2-aminoacetyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 173130654
bis(2-aminoacetic acid);(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 67117699
(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20598904
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid (CID 118395312) is bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid is NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is SAFZWQVQHDBNGV-MOBQZEGBSA-N. The full InChI is InChI=1S/2C6H14N4O2.C5H9NO2/c2*7-4(5(11)12)2-1-3-10-6(8)9;7-5(8)4-2-1-3-6-4/h2*4H,1-3,7H2,(H,11,12)(H4,8,9,10);4,6H,1-3H2,(H,7,8)/t3*4-/m000/s1.
What are the key properties of bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of -3.27, 11 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).