(3aR,4S,6aR)-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

C22H36N2O6 — CID 70970840

IUPAC(3aR,4S,6aR)-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C22H36N2O6/c1-21(2,3)30-20(28)23-16(13-9-7-6-8-10-13)18(25)24-12-15-14(17(24)19(26)27)11-22(4,5)29-15/h13-17H,6-12H2,1-5H3,(H,23,28)(H,26,27)/t14-,15-,16-,17-/m0/s1
InChIKeyOEGQRFNBTQRCIH-QAETUUGQSA-N
MW424.54 g/mol
LogP2.94
Rot. Bonds4

About (3aR,4S,6aR)-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

(3aR,4S,6aR)-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 (PubChem CID 70970840) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3aR,4S,6aR)-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.

Molecular Properties

Compound Name(3aR,4S,6aR)-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
PubChem CID70970840
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name(3aR,4S,6aR)-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C22H36N2O6/c1-21(2,3)30-20(28)23-16(13-9-7-6-8-10-13)18(25)24-12-15-14(17(24)19(26)27)11-22(4,5)29-15/h13-17H,6-12H2,1-5H3,(H,23,28)(H,26,27)/t14-,15-,16-,17-/m0/s1
InChIKeyOEGQRFNBTQRCIH-QAETUUGQSA-N
XLogP2.94
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aR)-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 with MolForge

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Related Compounds

methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 10906791
(2R)-2-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
CID 18635450
(2S)-1-(5-cyclohexyl-2-oxooxolan-3-yl)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-1-ium-2-carboxylic acid
CID 57124945
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
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
(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-carboxylic acid
CID 58262788
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-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?
The IUPAC name of (3aR,4S,6aR)-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 70970840) is (3aR,4S,6aR)-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.
What is the SMILES notation for (3aR,4S,6aR)-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?
The canonical SMILES for (3aR,4S,6aR)-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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (3aR,4S,6aR)-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?
The InChIKey is OEGQRFNBTQRCIH-QAETUUGQSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-21(2,3)30-20(28)23-16(13-9-7-6-8-10-13)18(25)24-12-15-14(17(24)19(26)27)11-22(4,5)29-15/h13-17H,6-12H2,1-5H3,(H,23,28)(H,26,27)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (3aR,4S,6aR)-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?
(3aR,4S,6aR)-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 has a molecular weight of 424.54 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-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 is sourced from PubChem (CID 70970840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).