Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C₃₀H₃₆N₄O₄ — CID 123556436

About Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123556436) has the molecular formula C₃₀H₃₆N₄O₄ and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 123556436
• Molecular Formula: C₃₀H₃₆N₄O₄
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: CN(Cc1cccnc1)C(=O)c1ccc(CC2CCC(C(O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-25(13-14-26(34)27(35)24-8-6-16-32-19-24)17-21-9-11-23(12-10-21)28(36)33(4)20-22-7-5-15-31-18-22/h5-12,15-16,18-19,25-27,35H,13-14,17,20H2,1-4H3
• InChIKey: FIBOCHIQWHFRQH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123556436) is tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(Cc1cccnc1)C(=O)c1ccc(CC2CCC(C(O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is FIBOCHIQWHFRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-30(2,3)38-29(37)34-25(13-14-26(34)27(35)24-8-6-16-32-19-24)17-21-9-11-23(12-10-21)28(36)33(4)20-22-7-5-15-31-18-22/h5-12,15-16,18-19,25-27,35H,13-14,17,20H2,1-4H3.

What are the key properties of Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123556436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123556436 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.