(2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C43H54N6O8 — CID 58051341

About (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 58051341) has the molecular formula C43H54N6O8 and a molecular weight of 782.94 g/mol. Its IUPAC name is (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 58051341
• Molecular Formula: C43H54N6O8
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.40
• IUPAC Name: (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)Cc1ccccc1C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C43H54N6O8/c1-6-13-32(38(51)41(54)47-33(43(56)57)22-28-15-9-8-10-16-28)46-40(53)37-29(7-2)18-21-49(37)42(55)36(26(3)4)48-39(52)31(23-30-17-12-11-14-27(30)5)24-35(50)34-25-44-19-20-45-34/h8-12,14-17,19-20,25-26,29,31-33,36-37H,6-7,13,18,21-24H2,1-5H3,(H,46,53)(H,47,54)(H,48,52)(H,56,57)/t29-,31+,32?,33-,36-,37-/m0/s1
• InChIKey: UEPDSLLCLIOTCN-AWKFMYMXSA-N
• XLogP: 3.65
• TPSA: 204.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 58051341) is (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is CCCC(NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)Cc1ccccc1C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is UEPDSLLCLIOTCN-AWKFMYMXSA-N. The full InChI is InChI=1S/C43H54N6O8/c1-6-13-32(38(51)41(54)47-33(43(56)57)22-28-15-9-8-10-16-28)46-40(53)37-29(7-2)18-21-49(37)42(55)36(26(3)4)48-39(52)31(23-30-17-12-11-14-27(30)5)24-35(50)34-25-44-19-20-45-34/h8-12,14-17,19-20,25-26,29,31-33,36-37H,6-7,13,18,21-24H2,1-5H3,(H,46,53)(H,47,54)(H,48,52)(H,56,57)/t29-,31+,32?,33-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 782.94 g/mol, XLogP of 3.65, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylphenyl)methyl]-4-oxo-4-pyrazin-2-ylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58051341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).