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

C37H50N6O6 — CID 155561494

About (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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-methoxycyclohexyl)-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 155561494) has the molecular formula C37H50N6O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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-methoxycyclohexyl)-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: 155561494
• Molecular Formula: C37H50N6O6
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.38
• IUPAC Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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: COC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CC1
• InChI: InChI=1S/C37H50N6O6/c1-24(2)19-29(33(44)37(3)23-49-37)39-34(45)30(20-25-11-7-5-8-12-25)40-35(46)31(21-27-15-17-28(48-4)18-16-27)41-36(47)32(42-43-38)22-26-13-9-6-10-14-26/h5-14,24,27-32H,15-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)/t27?,28?,29-,30-,31-,32-,37+/m0/s1
• InChIKey: DCZBCXUZOSJEJQ-FQLCGHSNSA-N
• XLogP: 4.60
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methoxycyclohexyl)-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-methoxycyclohexyl)-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 155561494) is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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-methoxycyclohexyl)-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-methoxycyclohexyl)-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 COC1CCC(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CC1.

What is the InChIKey of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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 DCZBCXUZOSJEJQ-FQLCGHSNSA-N. The full InChI is InChI=1S/C37H50N6O6/c1-24(2)19-29(33(44)37(3)23-49-37)39-34(45)30(20-25-11-7-5-8-12-25)40-35(46)31(21-27-15-17-28(48-4)18-16-27)41-36(47)32(42-43-38)22-26-13-9-6-10-14-26/h5-14,24,27-32H,15-23H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)/t27?,28?,29-,30-,31-,32-,37+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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-methoxycyclohexyl)-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 674.84 g/mol, XLogP of 4.60, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-(4-methoxycyclohexyl)-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 155561494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).