(2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide

C22H26Cl2N4O2 — CID 58965350

IUPAC(2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H26Cl2N4O2/c1-14(2)16-5-7-17(8-6-16)27-21(30)28-11-3-10-22(28,25)20(29)26-13-15-4-9-18(23)19(24)12-15/h4-9,12,14H,3,10-11,13,25H2,1-2H3,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyOZYLOBCEPYGHNK-QFIPXVFZSA-N
MW449.38 g/mol
LogP4.72
Rot. Bonds5

About (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 58965350) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID58965350
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name(2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H26Cl2N4O2/c1-14(2)16-5-7-17(8-6-16)27-21(30)28-11-3-10-22(28,25)20(29)26-13-15-4-9-18(23)19(24)12-15/h4-9,12,14H,3,10-11,13,25H2,1-2H3,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyOZYLOBCEPYGHNK-QFIPXVFZSA-N
XLogP4.72
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide (CID 58965350) is (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide is CC(C)c1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is OZYLOBCEPYGHNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-14(2)16-5-7-17(8-6-16)27-21(30)28-11-3-10-22(28,25)20(29)26-13-15-4-9-18(23)19(24)12-15/h4-9,12,14H,3,10-11,13,25H2,1-2H3,(H,26,29)(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 449.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-N-[(3,4-dichlorophenyl)methyl]-1-N-(4-propan-2-ylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 58965350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).