(2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide

C32H48N2O6 — CID 159226270

About (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide

(2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide (PubChem CID 159226270) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
• PubChem CID: 159226270
• Molecular Formula: C32H48N2O6
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.35
• IUPAC Name: (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
• SMILES: C=C(C)CC[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C32H48N2O6/c1-20(2)13-14-27(35)31(39)33-25(15-21(3)4)28(36)18-24(17-23-11-9-8-10-12-23)30(38)34-26(16-22(5)6)29(37)32(7)19-40-32/h8-12,21-22,24-27,35H,1,13-19H2,2-7H3,(H,33,39)(H,34,38)/t24-,25+,26+,27+,32-/m1/s1
• InChIKey: AHQRXQGQRJPSFB-JGJURLCNSA-N
• XLogP: 3.94
• TPSA: 125.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide?

The IUPAC name of (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide (CID 159226270) is (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide?

The canonical SMILES for (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide is C=C(C)CC[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide?

The InChIKey is AHQRXQGQRJPSFB-JGJURLCNSA-N. The full InChI is InChI=1S/C32H48N2O6/c1-20(2)13-14-27(35)31(39)33-25(15-21(3)4)28(36)18-24(17-23-11-9-8-10-12-23)30(38)34-26(16-22(5)6)29(37)32(7)19-40-32/h8-12,21-22,24-27,35H,1,13-19H2,2-7H3,(H,33,39)(H,34,38)/t24-,25+,26+,27+,32-/m1/s1.

What are the key properties of (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide?

(2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide has a molecular weight of 556.74 g/mol, XLogP of 3.94, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide is sourced from PubChem (CID 159226270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).