(2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C29H36FN7O3 — CID 139553399

About (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553399) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139553399
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3C[C@H](Cc4cccc(F)c4)CN3C(=O)[C@H](N)CCC(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C29H36FN7O3/c1-35-25-9-7-20(15-24(25)33-34-35)17-32-28(39)26-16-21(13-19-5-4-6-22(30)14-19)18-37(26)29(40)23(31)8-10-27(38)36-11-2-3-12-36/h4-7,9,14-15,21,23,26H,2-3,8,10-13,16-18,31H2,1H3,(H,32,39)/t21-,23+,26-/m0/s1
• InChIKey: GZBHOSXCRKCDSY-SYVJQLTCSA-N
• XLogP: 1.91
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139553399) is (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@H](Cc4cccc(F)c4)CN3C(=O)[C@H](N)CCC(=O)N3CCCC3)ccc21.

What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is GZBHOSXCRKCDSY-SYVJQLTCSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-35-25-9-7-20(15-24(25)33-34-35)17-32-28(39)26-16-21(13-19-5-4-6-22(30)14-19)18-37(26)29(40)23(31)8-10-27(38)36-11-2-3-12-36/h4-7,9,14-15,21,23,26H,2-3,8,10-13,16-18,31H2,1H3,(H,32,39)/t21-,23+,26-/m0/s1.

What are the key properties of (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(3-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).