(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide

C26H48N4O6 — CID 126704336

About (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide

(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide (PubChem CID 126704336) has the molecular formula C26H48N4O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide
• PubChem CID: 126704336
• Molecular Formula: C26H48N4O6
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.36
• IUPAC Name: (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide
• SMILES: CC[C@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C26H48N4O6/c1-10-15(5)19(27-9)23(33)29-20(16(6)11-2)24(34)30-21(17(7)31)25(35)28-18(12-14(3)4)22(32)26(8)13-36-26/h14-21,27,31H,10-13H2,1-9H3,(H,28,35)(H,29,33)(H,30,34)/t15-,16-,17+,18?,19-,20-,21-,26+/m0/s1
• InChIKey: ZHDVBLHBSHXQDU-IXFGYBOESA-N
• XLogP: 0.91
• TPSA: 149.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide (CID 126704336) is (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide is CC[C@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O)[C@@H](C)CC.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide?

The InChIKey is ZHDVBLHBSHXQDU-IXFGYBOESA-N. The full InChI is InChI=1S/C26H48N4O6/c1-10-15(5)19(27-9)23(33)29-20(16(6)11-2)24(34)30-21(17(7)31)25(35)28-18(12-14(3)4)22(32)26(8)13-36-26/h14-21,27,31H,10-13H2,1-9H3,(H,28,35)(H,29,33)(H,30,34)/t15-,16-,17+,18?,19-,20-,21-,26+/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide?

(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide has a molecular weight of 512.69 g/mol, XLogP of 0.91, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[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-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 126704336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).