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

C23H28Cl2N4O2 — CID 58965344

IUPAC(2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCCCCc1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H28Cl2N4O2/c1-2-3-5-16-6-9-18(10-7-16)28-22(31)29-13-4-12-23(29,26)21(30)27-15-17-8-11-19(24)20(25)14-17/h6-11,14H,2-5,12-13,15,26H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyQLJIETHEHOPBEV-QHCPKHFHSA-N
MW463.41 g/mol
LogP4.94
Rot. Bonds7

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

(2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 58965344) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
PubChem CID58965344
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name(2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILESCCCCc1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H28Cl2N4O2/c1-2-3-5-16-6-9-18(10-7-16)28-22(31)29-13-4-12-23(29,26)21(30)27-15-17-8-11-19(24)20(25)14-17/h6-11,14H,2-5,12-13,15,26H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyQLJIETHEHOPBEV-QHCPKHFHSA-N
XLogP4.94
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide (CID 58965344) is (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide is CCCCc1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is QLJIETHEHOPBEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-2-3-5-16-6-9-18(10-7-16)28-22(31)29-13-4-12-23(29,26)21(30)27-15-17-8-11-19(24)20(25)14-17/h6-11,14H,2-5,12-13,15,26H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 463.41 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-N-(4-butylphenyl)-2-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 58965344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).