5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid

C16H30N6O4S — CID 18223637

IUPAC5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H30N6O4S/c1-27-9-6-11(21-13(23)10-4-2-7-19-10)14(24)22-12(15(25)26)5-3-8-20-16(17)18/h10-12,19H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)
InChIKeyBARPGRUZBKFJMA-UHFFFAOYSA-N
MW402.52 g/mol
LogP-1.40
Rot. Bonds12

About 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid (PubChem CID 18223637) has the molecular formula C16H30N6O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid
PubChem CID18223637
Molecular FormulaC16H30N6O4S
Molecular Weight402.52 g/mol
Exact Mass402.20
IUPAC Name5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C16H30N6O4S/c1-27-9-6-11(21-13(23)10-4-2-7-19-10)14(24)22-12(15(25)26)5-3-8-20-16(17)18/h10-12,19H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)
InChIKeyBARPGRUZBKFJMA-UHFFFAOYSA-N
XLogP-1.40
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 5-1.40
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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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid (CID 18223637) is 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid is CSCCC(NC(=O)C1CCCN1)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid?
The InChIKey is BARPGRUZBKFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O4S/c1-27-9-6-11(21-13(23)10-4-2-7-19-10)14(24)22-12(15(25)26)5-3-8-20-16(17)18/h10-12,19H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20).
What are the key properties of 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid has a molecular weight of 402.52 g/mol, XLogP of -1.40, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 18223637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).