(3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

C44H59F3N6O11S — CID 18723884

About (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

(3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid (PubChem CID 18723884) has the molecular formula C44H59F3N6O11S and a molecular weight of 937.05 g/mol. Its IUPAC name is (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
• PubChem CID: 18723884
• Molecular Formula: C44H59F3N6O11S
• Molecular Weight: 937.05 g/mol
• Exact Mass: 936.39
• IUPAC Name: (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
• SMILES: Cc1ccccc1C[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)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/C44H59F3N6O11S/c1-25(2)18-30(38(60)48-29(22-54)21-44(45,46)47)51-42(64)37(43(4,5)6)53-40(62)31(19-28-15-11-10-12-26(28)3)50-41(63)33(24-65-23-27-13-8-7-9-14-27)52-39(61)32(20-36(58)59)49-34(55)16-17-35(56)57/h7-15,22,25,29-33,37H,16-21,23-24H2,1-6H3,(H,48,60)(H,49,55)(H,50,63)(H,51,64)(H,52,61)(H,53,62)(H,56,57)(H,58,59)/t29?,30-,31-,32-,33-,37+/m0/s1
• InChIKey: QNPNJYWLEYWEQB-DULVBAKPSA-N
• XLogP: 2.96
• TPSA: 266.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.05
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid (CID 18723884) is (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid is Cc1ccccc1C[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)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)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The InChIKey is QNPNJYWLEYWEQB-DULVBAKPSA-N. The full InChI is InChI=1S/C44H59F3N6O11S/c1-25(2)18-30(38(60)48-29(22-54)21-44(45,46)47)51-42(64)37(43(4,5)6)53-40(62)31(19-28-15-11-10-12-26(28)3)50-41(63)33(24-65-23-27-13-8-7-9-14-27)52-39(61)32(20-36(58)59)49-34(55)16-17-35(56)57/h7-15,22,25,29-33,37H,16-21,23-24H2,1-6H3,(H,48,60)(H,49,55)(H,50,63)(H,51,64)(H,52,61)(H,53,62)(H,56,57)(H,58,59)/t29?,30-,31-,32-,33-,37+/m0/s1.

What are the key properties of (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

(3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid has a molecular weight of 937.05 g/mol, XLogP of 2.96, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R)-3-benzylsulfanyl-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]-1-oxopropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18723884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).