2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C21H33N5O5S2 — CID 3086141

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyOSKWTWSFSUAPKP-UHFFFAOYSA-N
MW499.66 g/mol
LogP0.85
Rot. Bonds10

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 3086141) has the molecular formula C21H33N5O5S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID3086141
Molecular FormulaC21H33N5O5S2
Molecular Weight499.66 g/mol
Exact Mass499.19
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyOSKWTWSFSUAPKP-UHFFFAOYSA-N
XLogP0.85
TPSA185.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 3086141) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is OSKWTWSFSUAPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 499.66 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3086141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).