propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate

C33H49N5O3 — CID 67323251

About propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 67323251) has the molecular formula C33H49N5O3 and a molecular weight of 563.79 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 67323251
• Molecular Formula: C33H49N5O3
• Molecular Weight: 563.79 g/mol
• Exact Mass: 563.38
• IUPAC Name: propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
• SMILES: CCN(Cc1ccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)cc1)C1CCN(C(=O)C(C)C)C1
• InChI: InChI=1S/C33H49N5O3/c1-7-35(28-15-18-37(22-28)31-30(10-9-17-34-31)33(40)41-25(5)6)20-26-11-13-27(14-12-26)21-36(8-2)29-16-19-38(23-29)32(39)24(3)4/h9-14,17,24-25,28-29H,7-8,15-16,18-23H2,1-6H3/t28-,29?/m1/s1
• InChIKey: GXEOJKGTIKJEEU-FICMROCWSA-N
• XLogP: 4.83
• TPSA: 69.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 67323251) is propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN(CC)[C@@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)cc1)C1CCN(C(=O)C(C)C)C1.

What is the InChIKey of propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The InChIKey is GXEOJKGTIKJEEU-FICMROCWSA-N. The full InChI is InChI=1S/C33H49N5O3/c1-7-35(28-15-18-37(22-28)31-30(10-9-17-34-31)33(40)41-25(5)6)20-26-11-13-27(14-12-26)21-36(8-2)29-16-19-38(23-29)32(39)24(3)4/h9-14,17,24-25,28-29H,7-8,15-16,18-23H2,1-6H3/t28-,29?/m1/s1.

What are the key properties of propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 563.79 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67323251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).