[3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

C33H36N8O4 — CID 142325454

About [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate

[3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 142325454) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 142325454
• Molecular Formula: C33H36N8O4
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.29
• IUPAC Name: [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(-c5ccc(CN6CCC[C@H]6C(N)=O)cc5)c4)C3)c2)cn1
• InChI: InChI=1S/C33H36N8O4/c1-39-19-25(17-37-39)24-15-28(30(34)36-16-24)32(43)38-26-11-13-41(20-26)33(44)45-27-5-2-4-23(14-27)22-9-7-21(8-10-22)18-40-12-3-6-29(40)31(35)42/h2,4-5,7-10,14-17,19,26,29H,3,6,11-13,18,20H2,1H3,(H2,34,36)(H2,35,42)(H,38,43)/t26-,29+/m1/s1
• InChIKey: IRHPUHQCUHMKEA-UHSQPCAPSA-N
• XLogP: 3.18
• TPSA: 161.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate (CID 142325454) is [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)Oc4cccc(-c5ccc(CN6CCC[C@H]6C(N)=O)cc5)c4)C3)c2)cn1.

What is the InChIKey of [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is IRHPUHQCUHMKEA-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-39-19-25(17-37-39)24-15-28(30(34)36-16-24)32(43)38-26-11-13-41(20-26)33(44)45-27-5-2-4-23(14-27)22-9-7-21(8-10-22)18-40-12-3-6-29(40)31(35)42/h2,4-5,7-10,14-17,19,26,29H,3,6,11-13,18,20H2,1H3,(H2,34,36)(H2,35,42)(H,38,43)/t26-,29+/m1/s1.

What are the key properties of [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate?

[3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 608.70 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]phenyl]phenyl] (3R)-3-[[2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142325454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).