1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C19H34N8O6S — CID 18255018

IUPAC1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N8O6S/c20-10(9-34)15(29)25-11(3-1-7-24-19(22)23)16(30)26-12(5-6-14(21)28)17(31)27-8-2-4-13(27)18(32)33/h10-13,34H,1-9,20H2,(H2,21,28)(H,25,29)(H,26,30)(H,32,33)(H4,22,23,24)
InChIKeyBJSAHRYSAIGQNM-UHFFFAOYSA-N
MW502.60 g/mol
LogP-3.39
Rot. Bonds14

About 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18255018) has the molecular formula C19H34N8O6S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18255018
Molecular FormulaC19H34N8O6S
Molecular Weight502.60 g/mol
Exact Mass502.23
IUPAC Name1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H34N8O6S/c20-10(9-34)15(29)25-11(3-1-7-24-19(22)23)16(30)26-12(5-6-14(21)28)17(31)27-8-2-4-13(27)18(32)33/h10-13,34H,1-9,20H2,(H2,21,28)(H,25,29)(H,26,30)(H,32,33)(H4,22,23,24)
InChIKeyBJSAHRYSAIGQNM-UHFFFAOYSA-N
XLogP-3.39
TPSA249.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 5-3.39
H-Bond Donors ≤ 58
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18254998
1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22701003
1-[5-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18243040
1-[5-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18302846
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18248534
1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18481589
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18242621
1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18480790
1-[5-(diaminomethylideneamino)-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 22700603
1-[5-amino-2-[[1-[2-[[1-[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19372601
1-[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233070
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18263286

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 18255018) is 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BJSAHRYSAIGQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N8O6S/c20-10(9-34)15(29)25-11(3-1-7-24-19(22)23)16(30)26-12(5-6-14(21)28)17(31)27-8-2-4-13(27)18(32)33/h10-13,34H,1-9,20H2,(H2,21,28)(H,25,29)(H,26,30)(H,32,33)(H4,22,23,24).
What are the key properties of 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.60 g/mol, XLogP of -3.39, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18255018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).