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

C26H34N2O8 — CID 118090070

IUPAC(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOCC(COC)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)ccc2o1
InChIInChI=1S/C26H34N2O8/c1-33-14-19(15-34-2)35-25(30)22-13-17-12-18(8-9-21(17)36-22)27-24(29)23-20(10-11-28(23)26(31)32)16-6-4-3-5-7-16/h8-9,12-13,16,19-20,23H,3-7,10-11,14-15H2,1-2H3,(H,27,29)(H,31,32)/t20-,23-/m0/s1
InChIKeyKUGFTOPZOHFIJP-REWPJTCUSA-N
MW502.56 g/mol
LogP4.14
Rot. Bonds9

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

(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118090070) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118090070
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Name(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOCC(COC)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)ccc2o1
InChIInChI=1S/C26H34N2O8/c1-33-14-19(15-34-2)35-25(30)22-13-17-12-18(8-9-21(17)36-22)27-24(29)23-20(10-11-28(23)26(31)32)16-6-4-3-5-7-16/h8-9,12-13,16,19-20,23H,3-7,10-11,14-15H2,1-2H3,(H,27,29)(H,31,32)/t20-,23-/m0/s1
InChIKeyKUGFTOPZOHFIJP-REWPJTCUSA-N
XLogP4.14
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118089586
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101101
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409672
4-methoxybutyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409716
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788
1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118100755
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100955
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409988
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118088748

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 118090070) is (2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-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-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid is COCC(COC)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-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KUGFTOPZOHFIJP-REWPJTCUSA-N. The full InChI is InChI=1S/C26H34N2O8/c1-33-14-19(15-34-2)35-25(30)22-13-17-12-18(8-9-21(17)36-22)27-24(29)23-20(10-11-28(23)26(31)32)16-6-4-3-5-7-16/h8-9,12-13,16,19-20,23H,3-7,10-11,14-15H2,1-2H3,(H,27,29)(H,31,32)/t20-,23-/m0/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 4.14, 9 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-dimethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118090070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).