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

C30H38F2N8O3 — CID 139553350

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

(2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 139553350) has the molecular formula C30H38F2N8O3 and a molecular weight of 596.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 139553350
• Molecular Formula: C30H38F2N8O3
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.30
• IUPAC Name: (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCC(F)F)ccc21
• InChI: InChI=1S/C30H38F2N8O3/c1-38-25-6-4-21(15-24(25)36-37-38)17-35-29(42)26-16-22(14-20-8-10-33-11-9-20)19-40(26)30(43)23(34-18-27(31)32)5-7-28(41)39-12-2-3-13-39/h4,6,8-11,15,22-23,26-27,34H,2-3,5,7,12-14,16-19H2,1H3,(H,35,42)/t22-,23-,26+/m1/s1
• InChIKey: AJFMSPHRELAKST-PLXFJCCSSA-N
• XLogP: 2.07
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 139553350) is (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-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)ccc21.

What is the InChIKey of (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is AJFMSPHRELAKST-PLXFJCCSSA-N. The full InChI is InChI=1S/C30H38F2N8O3/c1-38-25-6-4-21(15-24(25)36-37-38)17-35-29(42)26-16-22(14-20-8-10-33-11-9-20)19-40(26)30(43)23(34-18-27(31)32)5-7-28(41)39-12-2-3-13-39/h4,6,8-11,15,22-23,26-27,34H,2-3,5,7,12-14,16-19H2,1H3,(H,35,42)/t22-,23-,26+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-(2,2-difluoroethylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).