N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide

C22H40N2O4S2 — CID 88637060

IUPACN-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide
SMILESCC(NC=O)C(=O)CCSCCCCCCCCCCSCCC(=O)C(C)NC=O
InChIInChI=1S/C22H40N2O4S2/c1-19(23-17-25)21(27)11-15-29-13-9-7-5-3-4-6-8-10-14-30-16-12-22(28)20(2)24-18-26/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLPBAKGAKUYAORJ-UHFFFAOYSA-N
MW460.71 g/mol
LogP3.76
Rot. Bonds23

About N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide

N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide (PubChem CID 88637060) has the molecular formula C22H40N2O4S2 and a molecular weight of 460.71 g/mol. Its IUPAC name is N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide
PubChem CID88637060
Molecular FormulaC22H40N2O4S2
Molecular Weight460.71 g/mol
Exact Mass460.24
IUPAC NameN-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide
SMILESCC(NC=O)C(=O)CCSCCCCCCCCCCSCCC(=O)C(C)NC=O
InChIInChI=1S/C22H40N2O4S2/c1-19(23-17-25)21(27)11-15-29-13-9-7-5-3-4-6-8-10-14-30-16-12-22(28)20(2)24-18-26/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyLPBAKGAKUYAORJ-UHFFFAOYSA-N
XLogP3.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide?
The IUPAC name of N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide (CID 88637060) is N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide.
What is the SMILES notation for N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide?
The canonical SMILES for N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide is CC(NC=O)C(=O)CCSCCCCCCCCCCSCCC(=O)C(C)NC=O.
What is the InChIKey of N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide?
The InChIKey is LPBAKGAKUYAORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4S2/c1-19(23-17-25)21(27)11-15-29-13-9-7-5-3-4-6-8-10-14-30-16-12-22(28)20(2)24-18-26/h17-20H,3-16H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide?
N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide has a molecular weight of 460.71 g/mol, XLogP of 3.76, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[10-(4-formamido-3-oxopentyl)sulfanyldecylsulfanyl]-3-oxopentan-2-yl]formamide is sourced from PubChem (CID 88637060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).