(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C41H66N4O9 — CID 155038670

About (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 155038670) has the molecular formula C41H66N4O9 and a molecular weight of 759.00 g/mol. Its IUPAC name is (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 155038670
• Molecular Formula: C41H66N4O9
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.48
• IUPAC Name: (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H66N4O9/c1-25(2)29(24-26(3)33(48)42-28(22-23-30(46)47)36(51)53-39(7,8)9)44(15)35(50)31(38(4,5)6)43-34(49)32(45(16)37(52)54-40(10,11)12)41(13,14)27-20-18-17-19-21-27/h17-21,24-25,28-29,31-32H,22-23H2,1-16H3,(H,42,48)(H,43,49)(H,46,47)/b26-24+/t28-,29-,31?,32-/m1/s1
• InChIKey: HMRPHCGCWWFOED-AXSMJPDUSA-N
• XLogP: 5.85
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 155038670) is (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is HMRPHCGCWWFOED-AXSMJPDUSA-N. The full InChI is InChI=1S/C41H66N4O9/c1-25(2)29(24-26(3)33(48)42-28(22-23-30(46)47)36(51)53-39(7,8)9)44(15)35(50)31(38(4,5)6)43-34(49)32(45(16)37(52)54-40(10,11)12)41(13,14)27-20-18-17-19-21-27/h17-21,24-25,28-29,31-32H,22-23H2,1-16H3,(H,42,48)(H,43,49)(H,46,47)/b26-24+/t28-,29-,31?,32-/m1/s1.

What are the key properties of (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

(4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 759.00 g/mol, XLogP of 5.85, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 155038670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).