2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid

C13H24N6O4 — CID 18223443

IUPAC2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCCC(NC(=O)C1CCCN1)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N6O4/c14-13(15)17-6-2-4-9(11(22)18-7-10(20)21)19-12(23)8-3-1-5-16-8/h8-9,16H,1-7H2,(H,18,22)(H,19,23)(H,20,21)(H4,14,15,17)
InChIKeyBNBBNGZZKQUWCD-UHFFFAOYSA-N
MW328.37 g/mol
LogP-2.52
Rot. Bonds9

About 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid

2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid (PubChem CID 18223443) has the molecular formula C13H24N6O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid
PubChem CID18223443
Molecular FormulaC13H24N6O4
Molecular Weight328.37 g/mol
Exact Mass328.19
IUPAC Name2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid
SMILESNC(N)=NCCCC(NC(=O)C1CCCN1)C(=O)NCC(=O)O
InChIInChI=1S/C13H24N6O4/c14-13(15)17-6-2-4-9(11(22)18-7-10(20)21)19-12(23)8-3-1-5-16-8/h8-9,16H,1-7H2,(H,18,22)(H,19,23)(H,20,21)(H4,14,15,17)
InChIKeyBNBBNGZZKQUWCD-UHFFFAOYSA-N
XLogP-2.52
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 5-2.52
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

2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid
CID 175735485
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10102216
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 145457566
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid
CID 10211364
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 11467959
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175697408
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 10142432
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 18223501
2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 51037953
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10326430
(2S)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetyl]amino]pentanedioic acid
CID 56598405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid (CID 18223443) is 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid is NC(N)=NCCCC(NC(=O)C1CCCN1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid?
The InChIKey is BNBBNGZZKQUWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O4/c14-13(15)17-6-2-4-9(11(22)18-7-10(20)21)19-12(23)8-3-1-5-16-8/h8-9,16H,1-7H2,(H,18,22)(H,19,23)(H,20,21)(H4,14,15,17).
What are the key properties of 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid?
2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid has a molecular weight of 328.37 g/mol, XLogP of -2.52, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).