(2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide

C26H33F2N5O4 — CID 45277225

About (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide

(2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide (PubChem CID 45277225) has the molecular formula C26H33F2N5O4 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide
• PubChem CID: 45277225
• Molecular Formula: C26H33F2N5O4
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.25
• IUPAC Name: (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)N=[N+]=[N-])C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H33F2N5O4/c1-16(2)24(26(36)30-13-18-7-5-4-6-8-18)31-25(35)17(3)9-23(34)22(32-33-29)15-37-14-19-10-20(27)12-21(28)11-19/h4-8,10-12,16-17,22-24,34H,9,13-15H2,1-3H3,(H,30,36)(H,31,35)/t17-,22+,23+,24+/m1/s1
• InChIKey: JXKYURZRNWJJMZ-WFBMQCHUSA-N
• XLogP: 4.00
• TPSA: 136.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide?

The IUPAC name of (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide (CID 45277225) is (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide.

What is the SMILES notation for (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide?

The canonical SMILES for (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide is CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)N=[N+]=[N-])C(=O)NCc1ccccc1.

What is the InChIKey of (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide?

The InChIKey is JXKYURZRNWJJMZ-WFBMQCHUSA-N. The full InChI is InChI=1S/C26H33F2N5O4/c1-16(2)24(26(36)30-13-18-7-5-4-6-8-18)31-25(35)17(3)9-23(34)22(32-33-29)15-37-14-19-10-20(27)12-21(28)11-19/h4-8,10-12,16-17,22-24,34H,9,13-15H2,1-3H3,(H,30,36)(H,31,35)/t17-,22+,23+,24+/m1/s1.

What are the key properties of (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide?

(2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide has a molecular weight of 517.58 g/mol, XLogP of 4.00, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide is sourced from PubChem (CID 45277225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).