dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate

C28H32N2O4 — CID 101197151

IUPACdipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
SMILESCc1ccc([C@@H]2C(C(=O)OC(C)C)=C(N)[C@](C#N)(C(=O)OC(C)C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H32N2O4/c1-16(2)33-26(31)23-22(20-11-7-18(5)8-12-20)24(21-13-9-19(6)10-14-21)28(15-29,25(23)30)27(32)34-17(3)4/h7-14,16-17,22,24H,30H2,1-6H3/t22-,24+,28-/m1/s1
InChIKeyWYZDNIBRKOMVHU-ZXDNMGRFSA-N
MW460.57 g/mol
LogP4.81
Rot. Bonds6

About dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate

dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate (PubChem CID 101197151) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
PubChem CID101197151
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namedipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
SMILESCc1ccc([C@@H]2C(C(=O)OC(C)C)=C(N)[C@](C#N)(C(=O)OC(C)C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H32N2O4/c1-16(2)33-26(31)23-22(20-11-7-18(5)8-12-20)24(21-13-9-19(6)10-14-21)28(15-29,25(23)30)27(32)34-17(3)4/h7-14,16-17,22,24H,30H2,1-6H3/t22-,24+,28-/m1/s1
InChIKeyWYZDNIBRKOMVHU-ZXDNMGRFSA-N
XLogP4.81
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
CID 10875220
(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 102123342
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
dipropan-2-yl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314939
5-O-(2-hydroxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(4-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54463744
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361420
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate
CID 155801830
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate (CID 101197151) is dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate is Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(N)[C@](C#N)(C(=O)OC(C)C)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate?
The InChIKey is WYZDNIBRKOMVHU-ZXDNMGRFSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-16(2)33-26(31)23-22(20-11-7-18(5)8-12-20)24(21-13-9-19(6)10-14-21)28(15-29,25(23)30)27(32)34-17(3)4/h7-14,16-17,22,24H,30H2,1-6H3/t22-,24+,28-/m1/s1.
What are the key properties of dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate?
dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 101197151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).