methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate

C23H38N2O6 — CID 58908466

IUPACmethyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@@H]1C2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H38N2O6/c1-22(2,3)31-21(28)24-17(14-10-8-7-9-11-14)19(26)25-13-16-15(12-23(4,5)30-16)18(25)20(27)29-6/h14-18H,7-13H2,1-6H3,(H,24,28)/t15?,16?,17-,18-/m0/s1
InChIKeyNNGDBEWNUXYZQX-FOIPXRHGSA-N
MW438.57 g/mol
LogP3.03
Rot. Bonds4

About methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate

methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate (PubChem CID 58908466) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
PubChem CID58908466
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Namemethyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@@H]1C2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H38N2O6/c1-22(2,3)31-21(28)24-17(14-10-8-7-9-11-14)19(26)25-13-16-15(12-23(4,5)30-16)18(25)20(27)29-6/h14-18H,7-13H2,1-6H3,(H,24,28)/t15?,16?,17-,18-/m0/s1
InChIKeyNNGDBEWNUXYZQX-FOIPXRHGSA-N
XLogP3.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[(2R)-6-amino-2-(5-cyclohexyl-2-oxooxolan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 57137675
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 57841928
tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 57842385
tert-butyl N-[(1S)-2-[(3aS,4S,6aS)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 57842462
methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-20,20-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-14-yl]acetyl]amino]acetate
CID 57846350
tert-butyl N-[(3S,14S,17S,18R,22R)-20,20-dimethyl-14-oxamoyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate
CID 57846411
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 58262850
(3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58605214
tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58606043
tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58606346
tert-butyl N-[2-[(3aS)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58705663
(4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58908341

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The IUPAC name of methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate (CID 58908466) is methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate.
What is the SMILES notation for methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The canonical SMILES for methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate is COC(=O)[C@@H]1C2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The InChIKey is NNGDBEWNUXYZQX-FOIPXRHGSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-22(2,3)31-21(28)24-17(14-10-8-7-9-11-14)19(26)25-13-16-15(12-23(4,5)30-16)18(25)20(27)29-6/h14-18H,7-13H2,1-6H3,(H,24,28)/t15?,16?,17-,18-/m0/s1.
What are the key properties of methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate is sourced from PubChem (CID 58908466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).