tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C43H51N3O6 — CID 4224210

About tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 4224210) has the molecular formula C43H51N3O6 and a molecular weight of 705.90 g/mol. Its IUPAC name is tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 4224210
• Molecular Formula: C43H51N3O6
• Molecular Weight: 705.90 g/mol
• Exact Mass: 705.38
• IUPAC Name: tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C43H51N3O6/c1-29-38(27-46-22-10-17-37(46)40(48)52-43(2,3)4)50-41(51-39(29)33-20-18-31(28-47)19-21-33)36-16-9-15-35(24-36)34-14-8-13-32(23-34)26-45-42(49)44-25-30-11-6-5-7-12-30/h5-9,11-16,18-21,23-24,29,37-39,41,47H,10,17,22,25-28H2,1-4H3,(H2,44,45,49)
• InChIKey: PQKBLSHFFJHSOE-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 4224210) is tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is PQKBLSHFFJHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O6/c1-29-38(27-46-22-10-17-37(46)40(48)52-43(2,3)4)50-41(51-39(29)33-20-18-31(28-47)19-21-33)36-16-9-15-35(24-36)34-14-8-13-32(23-34)26-45-42(49)44-25-30-11-6-5-7-12-30/h5-9,11-16,18-21,23-24,29,37-39,41,47H,10,17,22,25-28H2,1-4H3,(H2,44,45,49).

What are the key properties of tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 705.90 g/mol, XLogP of 7.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 4224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).