1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C29H36BrN7O3 — CID 165163345

IUPAC1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(Br)cc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C29H36BrN7O3/c1-35-25-10-6-20(15-24(25)33-34-35)17-32-28(39)26-16-21(14-19-4-7-22(30)8-5-19)18-37(26)29(40)23(31)9-11-27(38)36-12-2-3-13-36/h4-8,10,15,21,23,26H,2-3,9,11-14,16-18,31H2,1H3,(H,32,39)
InChIKeyOEUZCAKKUILQIU-UHFFFAOYSA-N
MW610.56 g/mol
LogP2.54
Rot. Bonds9

About 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163345) has the molecular formula C29H36BrN7O3 and a molecular weight of 610.56 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID165163345
Molecular FormulaC29H36BrN7O3
Molecular Weight610.56 g/mol
Exact Mass609.21
IUPAC Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(Br)cc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C29H36BrN7O3/c1-35-25-10-6-20(15-24(25)33-34-35)17-32-28(39)26-16-21(14-19-4-7-22(30)8-5-19)18-37(26)29(40)23(31)9-11-27(38)36-12-2-3-13-36/h4-8,10,15,21,23,26H,2-3,9,11-14,16-18,31H2,1H3,(H,32,39)
InChIKeyOEUZCAKKUILQIU-UHFFFAOYSA-N
XLogP2.54
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.56
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-Bromo-2-fluorophenyl)-2-[1-(1-cyclopentyl-1H-1,2,3-benzotriazol-5-YL)-N-methylformamido]acetamide
CID 46296481
1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553276
1-[2-amino-4-(cyclopentanecarbonylamino)butanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553277
1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553278
1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553281
1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553283
1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553285
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139553296
4-[(4-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 139553380
4-[(3,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 139553396
(2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139553399
(2S)-4-[2-(3-fluoro-4-iodophenyl)ethyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 139553414

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163345) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(Br)cc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.
What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OEUZCAKKUILQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN7O3/c1-35-25-10-6-20(15-24(25)33-34-35)17-32-28(39)26-16-21(14-19-4-7-22(30)8-5-19)18-37(26)29(40)23(31)9-11-27(38)36-12-2-3-13-36/h4-8,10,15,21,23,26H,2-3,9,11-14,16-18,31H2,1H3,(H,32,39).
What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 610.56 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).