(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide

C17H25BrN4O2 — CID 120831757

IUPAC(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide
SMILESCNC(C)CNC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C17H25BrN4O2/c1-12(19-2)10-20-16(23)15-7-4-8-22(15)17(24)21-11-13-5-3-6-14(18)9-13/h3,5-6,9,12,15,19H,4,7-8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t12?,15-/m0/s1
InChIKeyUMPVAVCJFQBSMG-CVRLYYSRSA-N
MW397.32 g/mol
LogP1.85
Rot. Bonds6

About (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 120831757) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide
PubChem CID120831757
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC Name(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide
SMILESCNC(C)CNC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C17H25BrN4O2/c1-12(19-2)10-20-16(23)15-7-4-8-22(15)17(24)21-11-13-5-3-6-14(18)9-13/h3,5-6,9,12,15,19H,4,7-8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t12?,15-/m0/s1
InChIKeyUMPVAVCJFQBSMG-CVRLYYSRSA-N
XLogP1.85
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrrolidine-1,2-dicarboxamide
CID 119042837
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
N-[(3-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170578293

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide (CID 120831757) is (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide is CNC(C)CNC(=O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1.
What is the InChIKey of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is UMPVAVCJFQBSMG-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c1-12(19-2)10-20-16(23)15-7-4-8-22(15)17(24)21-11-13-5-3-6-14(18)9-13/h3,5-6,9,12,15,19H,4,7-8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t12?,15-/m0/s1.
What are the key properties of (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 397.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(3-bromophenyl)methyl]-2-N-[2-(methylamino)propyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 120831757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).