(4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C44H71N5O9 — CID 154932333

About (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 154932333) has the molecular formula C44H71N5O9 and a molecular weight of 814.08 g/mol. Its IUPAC name is (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 154932333
• Molecular Formula: C44H71N5O9
• Molecular Weight: 814.08 g/mol
• Exact Mass: 813.53
• IUPAC Name: (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H71N5O9/c1-26(2)32(24-27(3)36(52)45-30(22-23-33(50)51)39(55)57-42(7,8)9)48(16)38(54)34(41(4,5)6)46-37(53)35(49(17)40(56)58-43(10,11)12)44(13,14)29-25-47(15)31-21-19-18-20-28(29)31/h18-21,24-26,30,32,34-35,40,56H,22-23H2,1-17H3,(H,45,52)(H,46,53)(H,50,51)/b27-24+/t30-,32?,34-,35-,40?/m1/s1
• InChIKey: GNDZMFIYSHKWPB-ZIVPFSNVSA-N
• XLogP: 5.50
• TPSA: 179.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.08
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 154932333) is (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-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)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is C/C(=C\C(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)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)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is GNDZMFIYSHKWPB-ZIVPFSNVSA-N. The full InChI is InChI=1S/C44H71N5O9/c1-26(2)32(24-27(3)36(52)45-30(22-23-33(50)51)39(55)57-42(7,8)9)48(16)38(54)34(41(4,5)6)46-37(53)35(49(17)40(56)58-43(10,11)12)44(13,14)29-25-47(15)31-21-19-18-20-28(29)31/h18-21,24-26,30,32,34-35,40,56H,22-23H2,1-17H3,(H,45,52)(H,46,53)(H,50,51)/b27-24+/t30-,32?,34-,35-,40?/m1/s1.

What are the key properties of (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

(4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 814.08 g/mol, XLogP of 5.50, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 154932333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).