tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane

C32H41F2N5O4 — CID 145488694

About tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane

tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane (PubChem CID 145488694) has the molecular formula C32H41F2N5O4 and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane
• PubChem CID: 145488694
• Molecular Formula: C32H41F2N5O4
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane
• SMILES: CCC.CCCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C29H33F2N5O4.C3H8/c1-5-6-15-36(27(38)33-20-12-13-21(30)22(31)16-20)18-19-11-14-25(32-17-19)26(37)34-23-9-7-8-10-24(23)35-28(39)40-29(2,3)4;1-3-2/h7-14,16-17H,5-6,15,18H2,1-4H3,(H,33,38)(H,34,37)(H,35,39);3H2,1-2H3
• InChIKey: KPMJFTXEGKFDNH-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane?

The IUPAC name of tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane (CID 145488694) is tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane?

The canonical SMILES for tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane is CCC.CCCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane?

The InChIKey is KPMJFTXEGKFDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O4.C3H8/c1-5-6-15-36(27(38)33-20-12-13-21(30)22(31)16-20)18-19-11-14-25(32-17-19)26(37)34-23-9-7-8-10-24(23)35-28(39)40-29(2,3)4;1-3-2/h7-14,16-17H,5-6,15,18H2,1-4H3,(H,33,38)(H,34,37)(H,35,39);3H2,1-2H3.

What are the key properties of tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane?

tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane has a molecular weight of 597.71 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[butyl-[(3,4-difluorophenyl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate;propane is sourced from PubChem (CID 145488694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).