(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

C22H36N2O6 — CID 58908341

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2OC(C)(C)CC2[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-GQGLESIBSA-N
MW424.54 g/mol
LogP2.94
Rot. Bonds4

About (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

(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 (PubChem CID 58908341) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58908341
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2OC(C)(C)CC2[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-GQGLESIBSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2OC(C)(C)CC2[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is OEGQRFNBTQRCIH-GQGLESIBSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 58908341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).