(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C24H28N4O4 — CID 169274183

IUPAC(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2C[C@@H](CC(=O)N(C)C3CCCC3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C24H28N4O4/c1-14-25-21-17-9-5-6-10-19(17)32-22(21)23(26-14)28-13-15(11-18(28)24(30)31)12-20(29)27(2)16-7-3-4-8-16/h5-6,9-10,15-16,18H,3-4,7-8,11-13H2,1-2H3,(H,30,31)/t15-,18+/m1/s1
InChIKeyNBGALLIYHJCBLI-QAPCUYQASA-N
MW436.51 g/mol
LogP3.76
Rot. Bonds5

About (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 169274183) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID169274183
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2C[C@@H](CC(=O)N(C)C3CCCC3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C24H28N4O4/c1-14-25-21-17-9-5-6-10-19(17)32-22(21)23(26-14)28-13-15(11-18(28)24(30)31)12-20(29)27(2)16-7-3-4-8-16/h5-6,9-10,15-16,18H,3-4,7-8,11-13H2,1-2H3,(H,30,31)/t15-,18+/m1/s1
InChIKeyNBGALLIYHJCBLI-QAPCUYQASA-N
XLogP3.76
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]pyrrolidine-2-carboxylic acid
CID 164879286
(2S,4R)-4-[2-[4-(4-hydroxypiperidin-1-yl)anilino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 164879268
(2S,4S)-4-methoxy-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 163483766
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-[4-(3-methylphenyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 170788204
(2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 174305238
(2S,4S)-1-[2-(2-ethoxy-2-oxoethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 174240152
tert-butyl 2-[(3R,5S)-5-(formyloxymethyl)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 163620832
2-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 178002712
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate
CID 163584633
(2S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124752
(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 6546523

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 169274183) is (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](CC(=O)N(C)C3CCCC3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is NBGALLIYHJCBLI-QAPCUYQASA-N. The full InChI is InChI=1S/C24H28N4O4/c1-14-25-21-17-9-5-6-10-19(17)32-22(21)23(26-14)28-13-15(11-18(28)24(30)31)12-20(29)27(2)16-7-3-4-8-16/h5-6,9-10,15-16,18H,3-4,7-8,11-13H2,1-2H3,(H,30,31)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169274183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).