(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide

C36H37F5N6O5 — CID 46233203

About (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide (PubChem CID 46233203) has the molecular formula C36H37F5N6O5 and a molecular weight of 728.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
• PubChem CID: 46233203
• Molecular Formula: C36H37F5N6O5
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C36H37F5N6O5/c1-19(2)14-23(32(48)36(3)18-52-36)43-33(49)24(15-20-10-6-4-7-11-20)44-34(50)25(17-22-27(37)29(39)31(41)30(40)28(22)38)45-35(51)26(46-47-42)16-21-12-8-5-9-13-21/h4-13,19,23-26H,14-18H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t23-,24-,25-,26-,36+/m0/s1
• InChIKey: UBZPSMLHTFSGSZ-YALZDEJBSA-N
• XLogP: 4.95
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide (CID 46233203) is (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?

The InChIKey is UBZPSMLHTFSGSZ-YALZDEJBSA-N. The full InChI is InChI=1S/C36H37F5N6O5/c1-19(2)14-23(32(48)36(3)18-52-36)43-33(49)24(15-20-10-6-4-7-11-20)44-34(50)25(17-22-27(37)29(39)31(41)30(40)28(22)38)45-35(51)26(46-47-42)16-21-12-8-5-9-13-21/h4-13,19,23-26H,14-18H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t23-,24-,25-,26-,36+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide has a molecular weight of 728.72 g/mol, XLogP of 4.95, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 46233203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).