(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide

C33H42N6O5 — CID 155539701

About (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 155539701) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
• PubChem CID: 155539701
• Molecular Formula: C33H42N6O5
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.32
• IUPAC Name: (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C33H42N6O5/c1-22(29(40)33(2)21-44-33)35-30(41)26(18-23-12-6-3-7-13-23)36-31(42)27(19-24-14-8-4-9-15-24)37-32(43)28(38-39-34)20-25-16-10-5-11-17-25/h3,5-7,10-13,16-17,22,24,26-28H,4,8-9,14-15,18-21H2,1-2H3,(H,35,41)(H,36,42)(H,37,43)/t22-,26-,27-,28-,33+/m0/s1
• InChIKey: QZMRLGVUFQOTPC-XMADXXOBSA-N
• XLogP: 3.95
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.95
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': '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-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide (CID 155539701) is (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-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-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)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-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide?

The InChIKey is QZMRLGVUFQOTPC-XMADXXOBSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-22(29(40)33(2)21-44-33)35-30(41)26(18-23-12-6-3-7-13-23)36-31(42)27(19-24-14-8-4-9-15-24)37-32(43)28(38-39-34)20-25-16-10-5-11-17-25/h3,5-7,10-13,16-17,22,24,26-28H,4,8-9,14-15,18-21H2,1-2H3,(H,35,41)(H,36,42)(H,37,43)/t22-,26-,27-,28-,33+/m0/s1.

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

(2S)-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-3-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 602.74 g/mol, XLogP of 3.95, 15 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-cyclohexyl-N-[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 155539701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).