1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C23H28F3N7O4 — CID 139553281

IUPAC1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-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)N3CCC(=O)C3)ccc21
InChIInChI=1S/C23H28F3N7O4/c1-31-18-4-2-13(8-17(18)29-30-31)10-28-21(36)19-9-14(23(24,25)26)11-33(19)22(37)16(27)3-5-20(35)32-7-6-15(34)12-32/h2,4,8,14,16,19H,3,5-7,9-12,27H2,1H3,(H,28,36)
InChIKeyFKZMLFOOYCIRTM-UHFFFAOYSA-N
MW523.52 g/mol
LogP0.27
Rot. Bonds7

About 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553281) has the molecular formula C23H28F3N7O4 and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553281
Molecular FormulaC23H28F3N7O4
Molecular Weight523.52 g/mol
Exact Mass523.22
IUPAC Name1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-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)N3CCC(=O)C3)ccc21
InChIInChI=1S/C23H28F3N7O4/c1-31-18-4-2-13(8-17(18)29-30-31)10-28-21(36)19-9-14(23(24,25)26)11-33(19)22(37)16(27)3-5-20(35)32-7-6-15(34)12-32/h2,4,8,14,16,19H,3,5-7,9-12,27H2,1H3,(H,28,36)
InChIKeyFKZMLFOOYCIRTM-UHFFFAOYSA-N
XLogP0.27
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553281) is 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-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)N3CCC(=O)C3)ccc21.
What is the InChIKey of 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is FKZMLFOOYCIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O4/c1-31-18-4-2-13(8-17(18)29-30-31)10-28-21(36)19-9-14(23(24,25)26)11-33(19)22(37)16(27)3-5-20(35)32-7-6-15(34)12-32/h2,4,8,14,16,19H,3,5-7,9-12,27H2,1H3,(H,28,36).
What are the key properties of 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 523.52 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-oxo-5-(3-oxopyrrolidin-1-yl)pentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).