1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C23H29F4N7O3 — CID 139553278

IUPAC1-[(2S)-2-amino-5-(3-fluoropyrrolidin-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@@H](N)CCC(=O)N3CCC(F)C3)ccc21
InChIInChI=1S/C23H29F4N7O3/c1-32-18-4-2-13(8-17(18)30-31-32)10-29-21(36)19-9-14(23(25,26)27)11-34(19)22(37)16(28)3-5-20(35)33-7-6-15(24)12-33/h2,4,8,14-16,19H,3,5-7,9-12,28H2,1H3,(H,29,36)/t14?,15?,16-,19?/m0/s1
InChIKeySZFKRHGKVGUQBS-LDWRGQNGSA-N
MW527.52 g/mol
LogP1.04
Rot. Bonds7

About 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553278) has the molecular formula C23H29F4N7O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553278
Molecular FormulaC23H29F4N7O3
Molecular Weight527.52 g/mol
Exact Mass527.23
IUPAC Name1-[(2S)-2-amino-5-(3-fluoropyrrolidin-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@@H](N)CCC(=O)N3CCC(F)C3)ccc21
InChIInChI=1S/C23H29F4N7O3/c1-32-18-4-2-13(8-17(18)30-31-32)10-29-21(36)19-9-14(23(25,26)27)11-34(19)22(37)16(28)3-5-20(35)33-7-6-15(24)12-33/h2,4,8,14-16,19H,3,5-7,9-12,28H2,1H3,(H,29,36)/t14?,15?,16-,19?/m0/s1
InChIKeySZFKRHGKVGUQBS-LDWRGQNGSA-N
XLogP1.04
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553278) is 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-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@@H](N)CCC(=O)N3CCC(F)C3)ccc21.
What is the InChIKey of 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is SZFKRHGKVGUQBS-LDWRGQNGSA-N. The full InChI is InChI=1S/C23H29F4N7O3/c1-32-18-4-2-13(8-17(18)30-31-32)10-29-21(36)19-9-14(23(25,26)27)11-34(19)22(37)16(28)3-5-20(35)33-7-6-15(24)12-33/h2,4,8,14-16,19H,3,5-7,9-12,28H2,1H3,(H,29,36)/t14?,15?,16-,19?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 527.52 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).