2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C14H28N6O5S — CID 91746382

IUPAC2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(NC(=O)C(N)CCS(C)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H28N6O5S/c1-8(19-12(22)9(15)5-7-26(2)25)11(21)20-10(13(23)24)4-3-6-18-14(16)17/h8-10H,3-7,15H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)
InChIKeyOYEZQDHQSSYWCV-UHFFFAOYSA-N
MW392.48 g/mol
LogP-2.79
Rot. Bonds12

About 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 91746382) has the molecular formula C14H28N6O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID91746382
Molecular FormulaC14H28N6O5S
Molecular Weight392.48 g/mol
Exact Mass392.18
IUPAC Name2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(NC(=O)C(N)CCS(C)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H28N6O5S/c1-8(19-12(22)9(15)5-7-26(2)25)11(21)20-10(13(23)24)4-3-6-18-14(16)17/h8-10H,3-7,15H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)
InChIKeyOYEZQDHQSSYWCV-UHFFFAOYSA-N
XLogP-2.79
TPSA202.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145457647
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454332
2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid
CID 18240531
4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 91746408
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 18240551
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702652
2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]butanedioic acid
CID 18240524
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263652
5-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18240547
5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]pentanoyl]amino]pentanoic acid
CID 22652102
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702478
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702847

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 91746382) is 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(N)CCS(C)=O)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is OYEZQDHQSSYWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O5S/c1-8(19-12(22)9(15)5-7-26(2)25)11(21)20-10(13(23)24)4-3-6-18-14(16)17/h8-10H,3-7,15H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18).
What are the key properties of 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 392.48 g/mol, XLogP of -2.79, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 91746382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).