1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C29H35F2N7O3 — CID 165163633

About 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163633) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165163633
• Molecular Formula: C29H35F2N7O3
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)cc4F)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C29H35F2N7O3/c1-36-25-8-4-18(13-24(25)34-35-36)16-33-28(40)26-14-19(12-20-5-6-21(30)15-22(20)31)17-38(26)29(41)23(32)7-9-27(39)37-10-2-3-11-37/h4-6,8,13,15,19,23,26H,2-3,7,9-12,14,16-17,32H2,1H3,(H,33,40)
• InChIKey: LEROMFANBKPIDC-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163633) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)cc4F)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.

What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is LEROMFANBKPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c1-36-25-8-4-18(13-24(25)34-35-36)16-33-28(40)26-14-19(12-20-5-6-21(30)15-22(20)31)17-38(26)29(41)23(32)7-9-27(39)37-10-2-3-11-37/h4-6,8,13,15,19,23,26H,2-3,7,9-12,14,16-17,32H2,1H3,(H,33,40).

What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).