3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid

C24H38N2O11S2 — CID 58960494

IUPAC3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid
SMILESCNC(CSC1CCC1SCC(NC(=O)CCC(=O)OCCOCCOC(=O)CCC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C24H38N2O11S2/c1-15(27)3-7-21(29)36-11-9-35-10-12-37-22(30)8-6-20(28)26-17(24(33)34)14-39-19-5-4-18(19)38-13-16(25-2)23(31)32/h16-19,25H,3-14H2,1-2H3,(H,26,28)(H,31,32)(H,33,34)
InChIKeyKFANDOWEZYWALM-UHFFFAOYSA-N
MW594.71 g/mol
LogP0.48
Rot. Bonds22

About 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid

3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid (PubChem CID 58960494) has the molecular formula C24H38N2O11S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid
PubChem CID58960494
Molecular FormulaC24H38N2O11S2
Molecular Weight594.71 g/mol
Exact Mass594.19
IUPAC Name3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid
SMILESCNC(CSC1CCC1SCC(NC(=O)CCC(=O)OCCOCCOC(=O)CCC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C24H38N2O11S2/c1-15(27)3-7-21(29)36-11-9-35-10-12-37-22(30)8-6-20(28)26-17(24(33)34)14-39-19-5-4-18(19)38-13-16(25-2)23(31)32/h16-19,25H,3-14H2,1-2H3,(H,26,28)(H,31,32)(H,33,34)
InChIKeyKFANDOWEZYWALM-UHFFFAOYSA-N
XLogP0.48
TPSA194.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid (CID 58960494) is 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid is CNC(CSC1CCC1SCC(NC(=O)CCC(=O)OCCOCCOC(=O)CCC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid?
The InChIKey is KFANDOWEZYWALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O11S2/c1-15(27)3-7-21(29)36-11-9-35-10-12-37-22(30)8-6-20(28)26-17(24(33)34)14-39-19-5-4-18(19)38-13-16(25-2)23(31)32/h16-19,25H,3-14H2,1-2H3,(H,26,28)(H,31,32)(H,33,34).
What are the key properties of 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid?
3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 0.48, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-carboxy-2-[[4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoyl]amino]ethyl]sulfanylcyclobutyl]sulfanyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 58960494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).