(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide

C40H57N3O6 — CID 157392280

About (2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide

(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide (PubChem CID 157392280) has the molecular formula C40H57N3O6 and a molecular weight of 675.91 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]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-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
• PubChem CID: 157392280
• Molecular Formula: C40H57N3O6
• Molecular Weight: 675.91 g/mol
• Exact Mass: 675.42
• IUPAC Name: (2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN(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/C40H57N3O6/c1-27(2)20-34(41-38(47)31(23-33(44)25-43(6)7)19-18-29-14-10-8-11-15-29)36(45)24-32(22-30-16-12-9-13-17-30)39(48)42-35(21-28(3)4)37(46)40(5)26-49-40/h8-17,27-28,31-32,34-35H,18-26H2,1-7H3,(H,41,47)(H,42,48)/t31-,32-,34+,35+,40-/m1/s1
• InChIKey: ZFNGFAHQDLILRZ-UDSUZFMPSA-N
• XLogP: 4.99
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.91
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
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 (2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]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-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide (CID 157392280) is (2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]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-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]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-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN(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-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide?

The InChIKey is ZFNGFAHQDLILRZ-UDSUZFMPSA-N. The full InChI is InChI=1S/C40H57N3O6/c1-27(2)20-34(41-38(47)31(23-33(44)25-43(6)7)19-18-29-14-10-8-11-15-29)36(45)24-32(22-30-16-12-9-13-17-30)39(48)42-35(21-28(3)4)37(46)40(5)26-49-40/h8-17,27-28,31-32,34-35H,18-26H2,1-7H3,(H,41,47)(H,42,48)/t31-,32-,34+,35+,40-/m1/s1.

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

(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide has a molecular weight of 675.91 g/mol, XLogP of 4.99, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide is sourced from PubChem (CID 157392280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).