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

C22H30N6O3 — CID 139554250

IUPAC(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3CCCN3C(=O)CCCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C22H30N6O3/c1-26-18-10-9-16(14-17(18)24-25-26)15-23-22(31)19-6-5-13-28(19)21(30)8-4-7-20(29)27-11-2-3-12-27/h9-10,14,19H,2-8,11-13,15H2,1H3,(H,23,31)/t19-/m0/s1
InChIKeyJYWINIYWKMJUBB-IBGZPJMESA-N
MW426.52 g/mol
LogP1.37
Rot. Bonds7

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

(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide (PubChem CID 139554250) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide
PubChem CID139554250
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3CCCN3C(=O)CCCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C22H30N6O3/c1-26-18-10-9-16(14-17(18)24-25-26)15-23-22(31)19-6-5-13-28(19)21(30)8-4-7-20(29)27-11-2-3-12-27/h9-10,14,19H,2-8,11-13,15H2,1H3,(H,23,31)/t19-/m0/s1
InChIKeyJYWINIYWKMJUBB-IBGZPJMESA-N
XLogP1.37
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
CID 163882391
but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 153347205
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 165163428
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139553289
(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 165163614
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(3-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139553286
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163633
1-[2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553572
1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163646
(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 167175911
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 139553291
(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 139554208

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide (CID 139554250) is (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3CCCN3C(=O)CCCC(=O)N3CCCC3)ccc21.
What is the InChIKey of (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide?
The InChIKey is JYWINIYWKMJUBB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O3/c1-26-18-10-9-16(14-17(18)24-25-26)15-23-22(31)19-6-5-13-28(19)21(30)8-4-7-20(29)27-11-2-3-12-27/h9-10,14,19H,2-8,11-13,15H2,1H3,(H,23,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).