(2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide

C33H55N5O8 — CID 102127825

About (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide (PubChem CID 102127825) has the molecular formula C33H55N5O8 and a molecular weight of 649.83 g/mol. Its IUPAC name is (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
• PubChem CID: 102127825
• Molecular Formula: C33H55N5O8
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.41
• IUPAC Name: (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCC(=O)N1C=CC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C33H55N5O8/c1-9-20(5)26(35-24(40)13-11-14-25(41)38-15-12-16-38)30(43)36-27(21(6)10-2)31(44)37-28(22(7)39)32(45)34-23(17-19(3)4)29(42)33(8)18-46-33/h12,15,19-23,26-28,39H,9-11,13-14,16-18H2,1-8H3,(H,34,45)(H,35,40)(H,36,43)(H,37,44)/t20-,21-,22+,23-,26-,27-,28-,33+/m0/s1
• InChIKey: VOOHBAKJMXPVFM-SZSDCFCHSA-N
• XLogP: 1.33
• TPSA: 186.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide (CID 102127825) is (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)CCCC(=O)N1C=CC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O)[C@@H](C)CC.

What is the InChIKey of (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide?

The InChIKey is VOOHBAKJMXPVFM-SZSDCFCHSA-N. The full InChI is InChI=1S/C33H55N5O8/c1-9-20(5)26(35-24(40)13-11-14-25(41)38-15-12-16-38)30(43)36-27(21(6)10-2)31(44)37-28(22(7)39)32(45)34-23(17-19(3)4)29(42)33(8)18-46-33/h12,15,19-23,26-28,39H,9-11,13-14,16-18H2,1-8H3,(H,34,45)(H,35,40)(H,36,43)(H,37,44)/t20-,21-,22+,23-,26-,27-,28-,33+/m0/s1.

What are the key properties of (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide has a molecular weight of 649.83 g/mol, XLogP of 1.33, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 102127825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).