(2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C42H53N7O8 — CID 11468421

About (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11468421) has the molecular formula C42H53N7O8 and a molecular weight of 783.93 g/mol. Its IUPAC name is (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11468421
• Molecular Formula: C42H53N7O8
• Molecular Weight: 783.93 g/mol
• Exact Mass: 783.40
• IUPAC Name: (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]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](Cc1ccccc1C)NC(=O)c1cnccn1)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C42H53N7O8/c1-6-13-30(36(50)40(54)47-32(42(56)57)22-27-15-9-8-10-16-27)45-39(53)35-28(7-2)18-21-49(35)41(55)34(25(3)4)48-37(51)31(23-29-17-12-11-14-26(29)5)46-38(52)33-24-43-19-20-44-33/h8-12,14-17,19-20,24-25,28,30-32,34-35H,6-7,13,18,21-23H2,1-5H3,(H,45,53)(H,46,52)(H,47,54)(H,48,51)(H,56,57)/t28-,30?,31-,32-,34-,35-/m0/s1
• InChIKey: SOKKLKGGMIVXTJ-MKFPHXOISA-N
• XLogP: 2.56
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.93
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 11468421) is (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]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](Cc1ccccc1C)NC(=O)c1cnccn1)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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is SOKKLKGGMIVXTJ-MKFPHXOISA-N. The full InChI is InChI=1S/C42H53N7O8/c1-6-13-30(36(50)40(54)47-32(42(56)57)22-27-15-9-8-10-16-27)45-39(53)35-28(7-2)18-21-49(35)41(55)34(25(3)4)48-37(51)31(23-29-17-12-11-14-26(29)5)46-38(52)33-24-43-19-20-44-33/h8-12,14-17,19-20,24-25,28,30-32,34-35H,6-7,13,18,21-23H2,1-5H3,(H,45,53)(H,46,52)(H,47,54)(H,48,51)(H,56,57)/t28-,30?,31-,32-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-[[(2S,3S)-3-ethyl-1-[(2S)-3-methyl-2-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 783.93 g/mol, XLogP of 2.56, 19 rotatable bonds, 5 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-[[(2S)-3-(2-methylphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11468421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).