(2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C28H37N7O2 — CID 165139424

About (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139424) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139424
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)c1cnnn1CC(=O)N1CCC[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cn1
• InChI: InChI=1S/C28H37N7O2/c1-5-33(6-2)25-18-30-32-35(25)19-26(36)34-16-10-13-24(34)28(37)31-27(21-11-8-7-9-12-21)23-15-14-22(17-29-23)20(3)4/h7-9,11-12,14-15,17-18,20,24,27H,5-6,10,13,16,19H2,1-4H3,(H,31,37)/t24-,27-/m0/s1
• InChIKey: OHCATROWCVUJGC-IGKIAQTJSA-N
• XLogP: 3.54
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165139424) is (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CCN(CC)c1cnnn1CC(=O)N1CCC[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cn1.

What is the InChIKey of (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is OHCATROWCVUJGC-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-5-33(6-2)25-18-30-32-35(25)19-26(36)34-16-10-13-24(34)28(37)31-27(21-11-8-7-9-12-21)23-15-14-22(17-29-23)20(3)4/h7-9,11-12,14-15,17-18,20,24,27H,5-6,10,13,16,19H2,1-4H3,(H,31,37)/t24-,27-/m0/s1.

What are the key properties of (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[5-(diethylamino)triazol-1-yl]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).