[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

C23H29N3O7 — CID 41319800

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C23H29N3O7/c1-14(21(28)25-23(30)24-16-5-3-2-4-6-16)33-22(29)15-11-20(27)26(13-15)17-7-8-18-19(12-17)32-10-9-31-18/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H2,24,25,28,30)/t14-,15+/m1/s1
InChIKeyGIKWOGYFCSUZHD-CABCVRRESA-N
MW459.50 g/mol
LogP1.90
Rot. Bonds5

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41319800) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41319800
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C23H29N3O7/c1-14(21(28)25-23(30)24-16-5-3-2-4-6-16)33-22(29)15-11-20(27)26(13-15)17-7-8-18-19(12-17)32-10-9-31-18/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H2,24,25,28,30)/t14-,15+/m1/s1
InChIKeyGIKWOGYFCSUZHD-CABCVRRESA-N
XLogP1.90
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968
1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18564547
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8940900
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 27720900
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 41480133
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7554788
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41102116
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946410
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871293
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate (CID 41319800) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GIKWOGYFCSUZHD-CABCVRRESA-N. The full InChI is InChI=1S/C23H29N3O7/c1-14(21(28)25-23(30)24-16-5-3-2-4-6-16)33-22(29)15-11-20(27)26(13-15)17-7-8-18-19(12-17)32-10-9-31-18/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H2,24,25,28,30)/t14-,15+/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41319800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).