1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C22H28F3N7O3 — CID 139553280

IUPAC1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCC3)ccc21
InChIInChI=1S/C22H28F3N7O3/c1-30-17-5-3-13(9-16(17)28-29-30)11-27-20(34)18-10-14(22(23,24)25)12-32(18)21(35)15(26)4-6-19(33)31-7-2-8-31/h3,5,9,14-15,18H,2,4,6-8,10-12,26H2,1H3,(H,27,34)
InChIKeyJAWLXLHUWPBIPK-UHFFFAOYSA-N
MW495.51 g/mol
LogP0.70
Rot. Bonds7

About 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553280) has the molecular formula C22H28F3N7O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553280
Molecular FormulaC22H28F3N7O3
Molecular Weight495.51 g/mol
Exact Mass495.22
IUPAC Name1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCC3)ccc21
InChIInChI=1S/C22H28F3N7O3/c1-30-17-5-3-13(9-16(17)28-29-30)11-27-20(34)18-10-14(22(23,24)25)12-32(18)21(35)15(26)4-6-19(33)31-7-2-8-31/h3,5,9,14-15,18H,2,4,6-8,10-12,26H2,1H3,(H,27,34)
InChIKeyJAWLXLHUWPBIPK-UHFFFAOYSA-N
XLogP0.70
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553280) is 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)N3CCC3)ccc21.
What is the InChIKey of 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is JAWLXLHUWPBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O3/c1-30-17-5-3-13(9-16(17)28-29-30)11-27-20(34)18-10-14(22(23,24)25)12-32(18)21(35)15(26)4-6-19(33)31-7-2-8-31/h3,5,9,14-15,18H,2,4,6-8,10-12,26H2,1H3,(H,27,34).
What are the key properties of 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(azetidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).