(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide

C37H50N6O5 — CID 155547050

About (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 155547050) has the molecular formula C37H50N6O5 and a molecular weight of 658.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
• PubChem CID: 155547050
• Molecular Formula: C37H50N6O5
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.38
• IUPAC Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C37H50N6O5/c1-24(2)19-29(33(44)37(4)23-48-37)39-34(45)30(20-26-11-7-5-8-12-26)40-35(46)31(21-28-17-15-25(3)16-18-28)41-36(47)32(42-43-38)22-27-13-9-6-10-14-27/h5-14,24-25,28-32H,15-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)/t25?,28?,29-,30-,31-,32-,37+/m0/s1
• InChIKey: OXQWVPLCDFYYSY-HQWAEFACSA-N
• XLogP: 5.23
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	5.23
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide (CID 155547050) is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

The InChIKey is OXQWVPLCDFYYSY-HQWAEFACSA-N. The full InChI is InChI=1S/C37H50N6O5/c1-24(2)19-29(33(44)37(4)23-48-37)39-34(45)30(20-26-11-7-5-8-12-26)40-35(46)31(21-28-17-15-25(3)16-18-28)41-36(47)32(42-43-38)22-27-13-9-6-10-14-27/h5-14,24-25,28-32H,15-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)/t25?,28?,29-,30-,31-,32-,37+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 658.84 g/mol, XLogP of 5.23, 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-azido-3-phenylpropanoyl]amino]-3-(4-methylcyclohexyl)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 155547050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).