(3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid

C39H57F3N6O11 — CID 22942053

About (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid

(3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid (PubChem CID 22942053) has the molecular formula C39H57F3N6O11 and a molecular weight of 842.91 g/mol. Its IUPAC name is (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid
• PubChem CID: 22942053
• Molecular Formula: C39H57F3N6O11
• Molecular Weight: 842.91 g/mol
• Exact Mass: 842.40
• IUPAC Name: (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)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/C39H57F3N6O11/c1-20(2)15-25(33(55)43-24(19-49)18-39(40,41)42)46-37(59)32(38(6,7)8)48-35(57)26(16-23-12-10-9-11-22(23)5)45-36(58)31(21(3)4)47-34(56)27(17-30(53)54)44-28(50)13-14-29(51)52/h9-12,19-21,24-27,31-32H,13-18H2,1-8H3,(H,43,55)(H,44,50)(H,45,58)(H,46,59)(H,47,56)(H,48,57)(H,51,52)(H,53,54)/t24?,25-,26-,27-,31-,32+/m0/s1
• InChIKey: FNYANTMIAHXSTG-VXYKLSTESA-N
• XLogP: 1.69
• TPSA: 266.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	1.69
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 (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid (CID 22942053) is (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)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 (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid?

The InChIKey is FNYANTMIAHXSTG-VXYKLSTESA-N. The full InChI is InChI=1S/C39H57F3N6O11/c1-20(2)15-25(33(55)43-24(19-49)18-39(40,41)42)46-37(59)32(38(6,7)8)48-35(57)26(16-23-12-10-9-11-22(23)5)45-36(58)31(21(3)4)47-34(56)27(17-30(53)54)44-28(50)13-14-29(51)52/h9-12,19-21,24-27,31-32H,13-18H2,1-8H3,(H,43,55)(H,44,50)(H,45,58)(H,46,59)(H,47,56)(H,48,57)(H,51,52)(H,53,54)/t24?,25-,26-,27-,31-,32+/m0/s1.

What are the key properties of (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid?

(3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid has a molecular weight of 842.91 g/mol, XLogP of 1.69, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-carboxypropanoylamino)-4-[[(2S)-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]-4-oxobutanoic acid is sourced from PubChem (CID 22942053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).