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

C28H36N8O3 — CID 165163614

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

(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 165163614) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 165163614
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4cccnc4)CN3C(=O)[C@H](N)CCC(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C28H36N8O3/c1-34-24-8-6-20(14-23(24)32-33-34)17-31-27(38)25-15-21(13-19-5-4-10-30-16-19)18-36(25)28(39)22(29)7-9-26(37)35-11-2-3-12-35/h4-6,8,10,14,16,21-22,25H,2-3,7,9,11-13,15,17-18,29H2,1H3,(H,31,38)/t21-,22-,25+/m1/s1
• InChIKey: JFSTXIHMWYWPGC-RQTOMXEWSA-N
• XLogP: 1.17
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 165163614) is (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4cccnc4)CN3C(=O)[C@H](N)CCC(=O)N3CCCC3)ccc21.

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

The InChIKey is JFSTXIHMWYWPGC-RQTOMXEWSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-34-24-8-6-20(14-23(24)32-33-34)17-31-27(38)25-15-21(13-19-5-4-10-30-16-19)18-36(25)28(39)22(29)7-9-26(37)35-11-2-3-12-35/h4-6,8,10,14,16,21-22,25H,2-3,7,9,11-13,15,17-18,29H2,1H3,(H,31,38)/t21-,22-,25+/m1/s1.

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

(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 1.17, 9 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-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).