tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate

C27H37F2N3O6 — CID 22882149

About tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate

tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate (PubChem CID 22882149) has the molecular formula C27H37F2N3O6 and a molecular weight of 537.60 g/mol. Its IUPAC name is tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate
• PubChem CID: 22882149
• Molecular Formula: C27H37F2N3O6
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.27
• IUPAC Name: tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate
• SMILES: CC(C)[C@H](COCc1cccnc1)NC(=O)C(F)(F)C(O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37F2N3O6/c1-17(2)22(16-37-15-19-7-6-12-30-14-19)31-24(35)27(28,29)23(34)21(32-25(36)38-26(3,4)5)13-18-8-10-20(33)11-9-18/h6-12,14,17,21-23,33-34H,13,15-16H2,1-5H3,(H,31,35)(H,32,36)/t21?,22-,23?/m0/s1
• InChIKey: QHUVZRBWGCVXQE-KOENEWCDSA-N
• XLogP: 3.58
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate (CID 22882149) is tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate is CC(C)[C@H](COCc1cccnc1)NC(=O)C(F)(F)C(O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate?

The InChIKey is QHUVZRBWGCVXQE-KOENEWCDSA-N. The full InChI is InChI=1S/C27H37F2N3O6/c1-17(2)22(16-37-15-19-7-6-12-30-14-19)31-24(35)27(28,29)23(34)21(32-25(36)38-26(3,4)5)13-18-8-10-20(33)11-9-18/h6-12,14,17,21-23,33-34H,13,15-16H2,1-5H3,(H,31,35)(H,32,36)/t21?,22-,23?/m0/s1.

What are the key properties of tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate?

tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate has a molecular weight of 537.60 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-[[(2R)-3-methyl-1-(pyridin-3-ylmethoxy)butan-2-yl]amino]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 22882149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).