(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

C26H34ClN5O4 — CID 11409733

IUPAC(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCCCCN(C)CC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H34ClN5O4/c1-4-5-14-30(2)17-24(34)31(3)21-12-10-19(11-13-21)28-25(35)23-15-22(33)16-32(23)26(36)29-20-8-6-18(27)7-9-20/h6-13,22-23,33H,4-5,14-17H2,1-3H3,(H,28,35)(H,29,36)/t22-,23-/m1/s1
InChIKeyZDQGZBRKVIRVAL-DHIUTWEWSA-N
MW516.04 g/mol
LogP3.64
Rot. Bonds9

About (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 11409733) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID11409733
Molecular FormulaC26H34ClN5O4
Molecular Weight516.04 g/mol
Exact Mass515.23
IUPAC Name(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCCCCN(C)CC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H34ClN5O4/c1-4-5-14-30(2)17-24(34)31(3)21-12-10-19(11-13-21)28-25(35)23-15-22(33)16-32(23)26(36)29-20-8-6-18(27)7-9-20/h6-13,22-23,33H,4-5,14-17H2,1-3H3,(H,28,35)(H,29,36)/t22-,23-/m1/s1
InChIKeyZDQGZBRKVIRVAL-DHIUTWEWSA-N
XLogP3.64
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-[(2-hydroxyacetyl)-methylamino]phenyl]pyrrolidine-1,2-dicarboxamide
CID 11374259
[2-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-methylanilino]-2-oxoethyl] acetate
CID 11454627
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-[methyl-[2-(propan-2-ylamino)acetyl]amino]phenyl]pyrrolidine-1,2-dicarboxamide
CID 11202601
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]-methylamino]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11168751
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11260412
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(triazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026021
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 59768199
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methyl-3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 66593240
1-N-(4-chlorophenyl)-2-N-[4-(dimethylcarbamoyl)-2-fluorophenyl]-4-ethoxypyrrolidine-1,2-dicarboxamide
CID 21026090
(2R,4R)-N-(4-chlorophenyl)-4-hydroxy-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 11374336

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 11409733) is (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is CCCCN(C)CC(=O)N(C)c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is ZDQGZBRKVIRVAL-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-4-5-14-30(2)17-24(34)31(3)21-12-10-19(11-13-21)28-25(35)23-15-22(33)16-32(23)26(36)29-20-8-6-18(27)7-9-20/h6-13,22-23,33H,4-5,14-17H2,1-3H3,(H,28,35)(H,29,36)/t22-,23-/m1/s1.
What are the key properties of (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 516.04 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11409733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).