(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C30H37F3N8O3 — CID 139554253

IUPAC(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCC(F)(F)F)ccc21
InChIInChI=1S/C30H37F3N8O3/c1-39-25-6-4-21(15-24(25)37-38-39)17-35-28(43)26-16-22(14-20-8-10-34-11-9-20)18-41(26)29(44)23(36-19-30(31,32)33)5-7-27(42)40-12-2-3-13-40/h4,6,8-11,15,22-23,26,36H,2-3,5,7,12-14,16-19H2,1H3,(H,35,43)/t22-,23-,26+/m1/s1
InChIKeyHQGNBJSEXRRZKI-PLXFJCCSSA-N
MW614.67 g/mol
LogP2.36
Rot. Bonds11

About (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 139554253) has the molecular formula C30H37F3N8O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID139554253
Molecular FormulaC30H37F3N8O3
Molecular Weight614.67 g/mol
Exact Mass614.29
IUPAC Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCC(F)(F)F)ccc21
InChIInChI=1S/C30H37F3N8O3/c1-39-25-6-4-21(15-24(25)37-38-39)17-35-28(43)26-16-22(14-20-8-10-34-11-9-20)18-41(26)29(44)23(36-19-30(31,32)33)5-7-27(42)40-12-2-3-13-40/h4,6,8-11,15,22-23,26,36H,2-3,5,7,12-14,16-19H2,1H3,(H,35,43)/t22-,23-,26+/m1/s1
InChIKeyHQGNBJSEXRRZKI-PLXFJCCSSA-N
XLogP2.36
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.67
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 139554253) is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCC(F)(F)F)ccc21.
What is the InChIKey of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is HQGNBJSEXRRZKI-PLXFJCCSSA-N. The full InChI is InChI=1S/C30H37F3N8O3/c1-39-25-6-4-21(15-24(25)37-38-39)17-35-28(43)26-16-22(14-20-8-10-34-11-9-20)18-41(26)29(44)23(36-19-30(31,32)33)5-7-27(42)40-12-2-3-13-40/h4,6,8-11,15,22-23,26,36H,2-3,5,7,12-14,16-19H2,1H3,(H,35,43)/t22-,23-,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-5-oxo-5-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)pentanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).