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

C25H34F3N7O3 — CID 139553284

IUPAC1-[2-amino-5-(azepan-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)N3CCCCCC3)ccc21
InChIInChI=1S/C25H34F3N7O3/c1-33-20-8-6-16(12-19(20)31-32-33)14-30-23(37)21-13-17(25(26,27)28)15-35(21)24(38)18(29)7-9-22(36)34-10-4-2-3-5-11-34/h6,8,12,17-18,21H,2-5,7,9-11,13-15,29H2,1H3,(H,30,37)
InChIKeyJJFTXHACCFNAIQ-UHFFFAOYSA-N
MW537.59 g/mol
LogP1.87
Rot. Bonds7

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

1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553284) has the molecular formula C25H34F3N7O3 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553284
Molecular FormulaC25H34F3N7O3
Molecular Weight537.59 g/mol
Exact Mass537.27
IUPAC Name1-[2-amino-5-(azepan-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)N3CCCCCC3)ccc21
InChIInChI=1S/C25H34F3N7O3/c1-33-20-8-6-16(12-19(20)31-32-33)14-30-23(37)21-13-17(25(26,27)28)15-35(21)24(38)18(29)7-9-22(36)34-10-4-2-3-5-11-34/h6,8,12,17-18,21H,2-5,7,9-11,13-15,29H2,1H3,(H,30,37)
InChIKeyJJFTXHACCFNAIQ-UHFFFAOYSA-N
XLogP1.87
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.87
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-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553284) is 1-[2-amino-5-(azepan-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-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-(azepan-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)N3CCCCCC3)ccc21.
What is the InChIKey of 1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is JJFTXHACCFNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N7O3/c1-33-20-8-6-16(12-19(20)31-32-33)14-30-23(37)21-13-17(25(26,27)28)15-35(21)24(38)18(29)7-9-22(36)34-10-4-2-3-5-11-34/h6,8,12,17-18,21H,2-5,7,9-11,13-15,29H2,1H3,(H,30,37).
What are the key properties of 1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[2-amino-5-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 1.87, 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-(azepan-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).