(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid

C13H22N6O5 — CID 18605711

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C13H22N6O5/c14-13(15)16-5-1-2-8(12(23)24)19-10(21)6-17-11(22)7-3-4-9(20)18-7/h7-8H,1-6H2,(H,17,22)(H,18,20)(H,19,21)(H,23,24)(H4,14,15,16)/t7-,8-/m0/s1
InChIKeyIWWPPYAHLDRYPH-YUMQZZPRSA-N
MW342.36 g/mol
LogP-3.00
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid (PubChem CID 18605711) has the molecular formula C13H22N6O5 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
PubChem CID18605711
Molecular FormulaC13H22N6O5
Molecular Weight342.36 g/mol
Exact Mass342.17
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C13H22N6O5/c14-13(15)16-5-1-2-8(12(23)24)19-10(21)6-17-11(22)7-3-4-9(20)18-7/h7-8H,1-6H2,(H,17,22)(H,18,20)(H,19,21)(H,23,24)(H4,14,15,16)/t7-,8-/m0/s1
InChIKeyIWWPPYAHLDRYPH-YUMQZZPRSA-N
XLogP-3.00
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 101037291
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 3082942
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235659
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175721919
(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454739
2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18219496
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724367
[(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid
CID 22806340
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18257302
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235484
2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 22112685
ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid
CID 6451753

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid (CID 18605711) is (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is IWWPPYAHLDRYPH-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H22N6O5/c14-13(15)16-5-1-2-8(12(23)24)19-10(21)6-17-11(22)7-3-4-9(20)18-7/h7-8H,1-6H2,(H,17,22)(H,18,20)(H,19,21)(H,23,24)(H4,14,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 342.36 g/mol, XLogP of -3.00, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 18605711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).