pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H36F2N4O4 — CID 3011055

About pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 3011055) has the molecular formula C30H36F2N4O4 and a molecular weight of 554.64 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 3011055
• Molecular Formula: C30H36F2N4O4
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)C(F)(F)C(N)Cc1ccccc1
• InChI: InChI=1S/C30H36F2N4O4/c1-20(2)26(36-29(39)40-19-23-15-9-10-16-34-23)28(38)35-24(17-21-11-5-3-6-12-21)27(37)30(31,32)25(33)18-22-13-7-4-8-14-22/h3-16,20,24-27,37H,17-19,33H2,1-2H3,(H,35,38)(H,36,39)/t24?,25?,26-,27?/m0/s1
• InChIKey: IJXCKSCVOJZHGU-ADCDNAHGSA-N
• XLogP: 3.63
• TPSA: 126.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 3011055) is pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)C(F)(F)C(N)Cc1ccccc1.

What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IJXCKSCVOJZHGU-ADCDNAHGSA-N. The full InChI is InChI=1S/C30H36F2N4O4/c1-20(2)26(36-29(39)40-19-23-15-9-10-16-34-23)28(38)35-24(17-21-11-5-3-6-12-21)27(37)30(31,32)25(33)18-22-13-7-4-8-14-22/h3-16,20,24-27,37H,17-19,33H2,1-2H3,(H,35,38)(H,36,39)/t24?,25?,26-,27?/m0/s1.

What are the key properties of pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 554.64 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[(2S)-1-[(5-amino-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3011055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).