1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea

C21H38N4O4S — CID 147945424

IUPAC1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea
SMILESCCC(=O)[C@@H](C)NC(=O)NCCN(C)CCCCCCSC1CC(=O)N(CC)C1=O
InChIInChI=1S/C21H38N4O4S/c1-5-17(26)16(3)23-21(29)22-11-13-24(4)12-9-7-8-10-14-30-18-15-19(27)25(6-2)20(18)28/h16,18H,5-15H2,1-4H3,(H2,22,23,29)/t16-,18?/m1/s1
InChIKeyIMOJSNLWVAYQOR-PYUWXLGESA-N
MW442.63 g/mol
LogP2.03
Rot. Bonds15

About 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea

1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea (PubChem CID 147945424) has the molecular formula C21H38N4O4S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea
PubChem CID147945424
Molecular FormulaC21H38N4O4S
Molecular Weight442.63 g/mol
Exact Mass442.26
IUPAC Name1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea
SMILESCCC(=O)[C@@H](C)NC(=O)NCCN(C)CCCCCCSC1CC(=O)N(CC)C1=O
InChIInChI=1S/C21H38N4O4S/c1-5-17(26)16(3)23-21(29)22-11-13-24(4)12-9-7-8-10-14-30-18-15-19(27)25(6-2)20(18)28/h16,18H,5-15H2,1-4H3,(H2,22,23,29)/t16-,18?/m1/s1
InChIKeyIMOJSNLWVAYQOR-PYUWXLGESA-N
XLogP2.03
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea?
The IUPAC name of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea (CID 147945424) is 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea.
What is the SMILES notation for 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea?
The canonical SMILES for 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea is CCC(=O)[C@@H](C)NC(=O)NCCN(C)CCCCCCSC1CC(=O)N(CC)C1=O.
What is the InChIKey of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea?
The InChIKey is IMOJSNLWVAYQOR-PYUWXLGESA-N. The full InChI is InChI=1S/C21H38N4O4S/c1-5-17(26)16(3)23-21(29)22-11-13-24(4)12-9-7-8-10-14-30-18-15-19(27)25(6-2)20(18)28/h16,18H,5-15H2,1-4H3,(H2,22,23,29)/t16-,18?/m1/s1.
What are the key properties of 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea?
1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea has a molecular weight of 442.63 g/mol, XLogP of 2.03, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexyl-methylamino]ethyl]-3-[(2R)-3-oxopentan-2-yl]urea is sourced from PubChem (CID 147945424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).