4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C38H57F3N6O10 — CID 22942054

About 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22942054) has the molecular formula C38H57F3N6O10 and a molecular weight of 814.90 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22942054
• Molecular Formula: C38H57F3N6O10
• Molecular Weight: 814.90 g/mol
• Exact Mass: 814.41
• IUPAC Name: 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)CC(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C38H57F3N6O10/c1-20(2)15-25(32(53)42-24(18-48)17-38(39,40)41)45-36(57)31(37(6,7)8)47-33(54)26(16-23-12-10-9-11-22(23)5)44-35(56)30(21(3)4)46-34(55)27(19-49)43-28(50)13-14-29(51)52/h9-12,18,20-21,24-27,30-31,49H,13-17,19H2,1-8H3,(H,42,53)(H,43,50)(H,44,56)(H,45,57)(H,46,55)(H,47,54)(H,51,52)/t24?,25-,26-,27-,30+,31+/m0/s1
• InChIKey: GNIGAKNSRPUPBL-RVXBQYKBSA-N
• XLogP: 1.20
• TPSA: 249.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.90
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 22942054) is 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)CCC(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)CC(F)(F)F)C(C)(C)C.

What is the InChIKey of 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GNIGAKNSRPUPBL-RVXBQYKBSA-N. The full InChI is InChI=1S/C38H57F3N6O10/c1-20(2)15-25(32(53)42-24(18-48)17-38(39,40)41)45-36(57)31(37(6,7)8)47-33(54)26(16-23-12-10-9-11-22(23)5)44-35(56)30(21(3)4)46-34(55)27(19-49)43-28(50)13-14-29(51)52/h9-12,18,20-21,24-27,30-31,49H,13-17,19H2,1-8H3,(H,42,53)(H,43,50)(H,44,56)(H,45,57)(H,46,55)(H,47,54)(H,51,52)/t24?,25-,26-,27-,30+,31+/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 814.90 g/mol, XLogP of 1.20, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22942054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).