2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid

C18H29N5O3S2 — CID 123149993

IUPAC2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid
SMILESC/N=C(CC(NC(C)=O)C(=O)O)\C(=N/C)SSc1nc[nH]c1CC(C)C(C)C
InChIInChI=1S/C18H29N5O3S2/c1-10(2)11(3)7-14-17(22-9-21-14)28-27-16(20-6)13(19-5)8-15(18(25)26)23-12(4)24/h9-11,15H,7-8H2,1-6H3,(H,21,22)(H,23,24)(H,25,26)/b19-13-,20-16+
InChIKeyAQARIERMAPLILE-GTCQVGLTSA-N
MW427.60 g/mol
LogP3.06
Rot. Bonds10

About 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid

2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid (PubChem CID 123149993) has the molecular formula C18H29N5O3S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid
PubChem CID123149993
Molecular FormulaC18H29N5O3S2
Molecular Weight427.60 g/mol
Exact Mass427.17
IUPAC Name2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid
SMILESC/N=C(CC(NC(C)=O)C(=O)O)\C(=N/C)SSc1nc[nH]c1CC(C)C(C)C
InChIInChI=1S/C18H29N5O3S2/c1-10(2)11(3)7-14-17(22-9-21-14)28-27-16(20-6)13(19-5)8-15(18(25)26)23-12(4)24/h9-11,15H,7-8H2,1-6H3,(H,21,22)(H,23,24)(H,25,26)/b19-13-,20-16+
InChIKeyAQARIERMAPLILE-GTCQVGLTSA-N
XLogP3.06
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid?
The IUPAC name of 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid (CID 123149993) is 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid.
What is the SMILES notation for 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid?
The canonical SMILES for 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid is C/N=C(CC(NC(C)=O)C(=O)O)\C(=N/C)SSc1nc[nH]c1CC(C)C(C)C.
What is the InChIKey of 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid?
The InChIKey is AQARIERMAPLILE-GTCQVGLTSA-N. The full InChI is InChI=1S/C18H29N5O3S2/c1-10(2)11(3)7-14-17(22-9-21-14)28-27-16(20-6)13(19-5)8-15(18(25)26)23-12(4)24/h9-11,15H,7-8H2,1-6H3,(H,21,22)(H,23,24)(H,25,26)/b19-13-,20-16+.
What are the key properties of 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid?
2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid has a molecular weight of 427.60 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid is sourced from PubChem (CID 123149993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).