(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid

C27H28N2O5 — CID 138630617

IUPAC(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC(=O)[C@@H]1[C@H](C)[C@]12CCc1ccc(C(=O)O)cc12
InChIInChI=1S/C27H28N2O5/c1-3-34-23(30)6-4-5-19-8-7-17(15-28)13-22(19)29-25(31)24-16(2)27(24)12-11-18-9-10-20(26(32)33)14-21(18)27/h7-10,13-14,16,24H,3-6,11-12H2,1-2H3,(H,29,31)(H,32,33)/t16-,24-,27-/m0/s1
InChIKeyDQCVRSYKWNTRST-UIJXRGEYSA-N
MW460.53 g/mol
LogP4.23
Rot. Bonds8

About (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid

(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid (PubChem CID 138630617) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid.

Molecular Properties

Compound Name(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
PubChem CID138630617
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
SMILESCCOC(=O)CCCc1ccc(C#N)cc1NC(=O)[C@@H]1[C@H](C)[C@]12CCc1ccc(C(=O)O)cc12
InChIInChI=1S/C27H28N2O5/c1-3-34-23(30)6-4-5-19-8-7-17(15-28)13-22(19)29-25(31)24-16(2)27(24)12-11-18-9-10-20(26(32)33)14-21(18)27/h7-10,13-14,16,24H,3-6,11-12H2,1-2H3,(H,29,31)(H,32,33)/t16-,24-,27-/m0/s1
InChIKeyDQCVRSYKWNTRST-UIJXRGEYSA-N
XLogP4.23
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[4-cyano-2-[[2-[(1R)-1-methyl-6-(trifluoromethylsulfonyloxy)-2,3-dihydroinden-1-yl]acetyl]amino]phenyl]butanoate
CID 166972835
4-[4-cyano-2-[[(4R)-6-[(4-hydroxycyclohexyl)carbamoyl]-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 139426880
4-[4-cyano-2-[[(4R)-3'-methyl-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 139426957
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109
4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481488
ethyl 4-[4-cyano-2-[[(2R,3S)-4-ethyl-5-[(Z)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-1-enyl]-6-oxaspiro[2.5]oct-4-ene-2-carbonyl]amino]phenyl]butanoate
CID 166828384
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
ethyl 4-[4-cyano-2-[[(1'R,4S)-6-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-yl]methylamino]phenyl]butanoate
CID 138630548
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
ethyl 2-[(2-amino-5-cyanophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 146302694
trans-ethyl (1R,2R)-2-[(2-amino-5-cyanophenyl)carbamoyl]cyclopropane-1-carboxylate
CID 153395194

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
The IUPAC name of (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid (CID 138630617) is (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid.
What is the SMILES notation for (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
The canonical SMILES for (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid is CCOC(=O)CCCc1ccc(C#N)cc1NC(=O)[C@@H]1[C@H](C)[C@]12CCc1ccc(C(=O)O)cc12.
What is the InChIKey of (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
The InChIKey is DQCVRSYKWNTRST-UIJXRGEYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-34-23(30)6-4-5-19-8-7-17(15-28)13-22(19)29-25(31)24-16(2)27(24)12-11-18-9-10-20(26(32)33)14-21(18)27/h7-10,13-14,16,24H,3-6,11-12H2,1-2H3,(H,29,31)(H,32,33)/t16-,24-,27-/m0/s1.
What are the key properties of (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid?
(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid is sourced from PubChem (CID 138630617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).