(4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C30H36N8O3 — CID 139553405

About (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

(4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 139553405) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 139553405
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C[C@H]2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4ncccn4)CN3)C2)cc1
• InChI: InChI=1S/C30H36N8O3/c1-37-26-9-6-20(13-24(26)35-36-37)16-34-29(39)27-14-21(12-19-4-7-23(41-2)8-5-19)18-38(27)30(40)25-15-22(17-33-25)28-31-10-3-11-32-28/h3-5,7-8,10-11,13,21-22,25,27,33H,6,9,12,14-18H2,1-2H3,(H,34,39)/t21-,22?,25?,27?/m0/s1
• InChIKey: DWHAVIBCEZFVML-GJZCLYROSA-N
• XLogP: 1.66
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 139553405) is (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(C[C@H]2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C3CC(c4ncccn4)CN3)C2)cc1.

What is the InChIKey of (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is DWHAVIBCEZFVML-GJZCLYROSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-37-26-9-6-20(13-24(26)35-36-37)16-34-29(39)27-14-21(12-19-4-7-23(41-2)8-5-19)18-38(27)30(40)25-15-22(17-33-25)28-31-10-3-11-32-28/h3-5,7-8,10-11,13,21-22,25,27,33H,6,9,12,14-18H2,1-2H3,(H,34,39)/t21-,22?,25?,27?/m0/s1.

What are the key properties of (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?

(4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]-1-(4-pyrimidin-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).