1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one

C34H39N5O3 — CID 167595878

About 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one

1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one (PubChem CID 167595878) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
• PubChem CID: 167595878
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
• SMILES: COc1ccc(C[C@@H]2C[C@@H](C(=O)CCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](Cc4ccccc4)CN3)C2)cc1
• InChI: InChI=1S/C34H39N5O3/c1-38-31-14-10-25(18-29(31)36-37-38)11-15-33(40)32-20-27(17-24-8-12-28(42-2)13-9-24)22-39(32)34(41)30-19-26(21-35-30)16-23-6-4-3-5-7-23/h3-10,12-14,18,26-27,30,32,35H,11,15-17,19-22H2,1-2H3/t26-,27-,30-,32+/m1/s1
• InChIKey: JBFDDFNYOHDSPS-CKBQXNTFSA-N
• XLogP: 4.16
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?

The IUPAC name of 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one (CID 167595878) is 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one.

What is the SMILES notation for 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?

The canonical SMILES for 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one is COc1ccc(C[C@@H]2C[C@@H](C(=O)CCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](Cc4ccccc4)CN3)C2)cc1.

What is the InChIKey of 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?

The InChIKey is JBFDDFNYOHDSPS-CKBQXNTFSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-38-31-14-10-25(18-29(31)36-37-38)11-15-33(40)32-20-27(17-24-8-12-28(42-2)13-9-24)22-39(32)34(41)30-19-26(21-35-30)16-23-6-4-3-5-7-23/h3-10,12-14,18,26-27,30,32,35H,11,15-17,19-22H2,1-2H3/t26-,27-,30-,32+/m1/s1.

What are the key properties of 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?

1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one has a molecular weight of 565.72 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[(2R,4R)-4-benzylpyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one is sourced from PubChem (CID 167595878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).