(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C28H38N2O8 — CID 118089586

IUPAC(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCOCC(COCC)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)ccc2o1
InChIInChI=1S/C28H38N2O8/c1-3-35-16-21(17-36-4-2)37-27(32)24-15-19-14-20(10-11-23(19)38-24)29-26(31)25-22(12-13-30(25)28(33)34)18-8-6-5-7-9-18/h10-11,14-15,18,21-22,25H,3-9,12-13,16-17H2,1-2H3,(H,29,31)(H,33,34)/t22-,25-/m0/s1
InChIKeyLIIJGDUBGMQHPS-DHLKQENFSA-N
MW530.62 g/mol
LogP4.92
Rot. Bonds11

About (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118089586) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118089586
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Name(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCOCC(COCC)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)ccc2o1
InChIInChI=1S/C28H38N2O8/c1-3-35-16-21(17-36-4-2)37-27(32)24-15-19-14-20(10-11-23(19)38-24)29-26(31)25-22(12-13-30(25)28(33)34)18-8-6-5-7-9-18/h10-11,14-15,18,21-22,25H,3-9,12-13,16-17H2,1-2H3,(H,29,31)(H,33,34)/t22-,25-/m0/s1
InChIKeyLIIJGDUBGMQHPS-DHLKQENFSA-N
XLogP4.92
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 118089586) is (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid is CCOCC(COCC)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)ccc2o1.
What is the InChIKey of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is LIIJGDUBGMQHPS-DHLKQENFSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-3-35-16-21(17-36-4-2)37-27(32)24-15-19-14-20(10-11-23(19)38-24)29-26(31)25-22(12-13-30(25)28(33)34)18-8-6-5-7-9-18/h10-11,14-15,18,21-22,25H,3-9,12-13,16-17H2,1-2H3,(H,29,31)(H,33,34)/t22-,25-/m0/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 530.62 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118089586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).