(2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide

C28H45N3O6 — CID 139404642

About (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide

(2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide (PubChem CID 139404642) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide
• PubChem CID: 139404642
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide
• SMILES: CC[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C28H45N3O6/c1-7-23(32)27(36)31-21(14-18(4)5)25(34)30-22(15-19-11-9-8-10-12-19)26(35)29-20(13-17(2)3)24(33)28(6)16-37-28/h8-12,17-18,20-23,25,30,32,34H,7,13-16H2,1-6H3,(H,29,35)(H,31,36)/t20-,21-,22-,23-,25?,28+/m0/s1
• InChIKey: GTNYFTCHLAUGCK-LWIATECTSA-N
• XLogP: 1.70
• TPSA: 140.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide?

The IUPAC name of (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide (CID 139404642) is (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide?

The canonical SMILES for (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide is CC[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide?

The InChIKey is GTNYFTCHLAUGCK-LWIATECTSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-7-23(32)27(36)31-21(14-18(4)5)25(34)30-22(15-19-11-9-8-10-12-19)26(35)29-20(13-17(2)3)24(33)28(6)16-37-28/h8-12,17-18,20-23,25,30,32,34H,7,13-16H2,1-6H3,(H,29,35)(H,31,36)/t20-,21-,22-,23-,25?,28+/m0/s1.

What are the key properties of (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide?

(2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide has a molecular weight of 519.68 g/mol, XLogP of 1.70, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-[(2S)-1-hydroxy-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]butanamide is sourced from PubChem (CID 139404642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).