[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid

C24H34F3N5O6S — CID 118700038

About [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid

[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid (PubChem CID 118700038) has the molecular formula C24H34F3N5O6S and a molecular weight of 577.63 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid
• PubChem CID: 118700038
• Molecular Formula: C24H34F3N5O6S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.22
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid
• SMILES: CC(C)[C@H](NC(=O)S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)C(F)(F)F
• InChI: InChI=1S/C24H34F3N5O6S/c1-12(2)18(32-23(38)39)22(37)31-16(11-14-7-5-4-6-8-14)21(36)29-13(3)20(35)30-15(9-10-17(28)33)19(34)24(25,26)27/h4-8,12-13,15-16,18-19,34H,9-11H2,1-3H3,(H2,28,33)(H,29,36)(H,30,35)(H,31,37)(H2,32,38,39)/t13-,15-,16-,18-,19?/m0/s1
• InChIKey: WBAJSDOHWKRUPZ-WXVKGLCVSA-N
• XLogP: 0.56
• TPSA: 179.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid (CID 118700038) is [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid is CC(C)[C@H](NC(=O)S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)C(F)(F)F.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid?

The InChIKey is WBAJSDOHWKRUPZ-WXVKGLCVSA-N. The full InChI is InChI=1S/C24H34F3N5O6S/c1-12(2)18(32-23(38)39)22(37)31-16(11-14-7-5-4-6-8-14)21(36)29-13(3)20(35)30-15(9-10-17(28)33)19(34)24(25,26)27/h4-8,12-13,15-16,18-19,34H,9-11H2,1-3H3,(H2,28,33)(H,29,36)(H,30,35)(H,31,37)(H2,32,38,39)/t13-,15-,16-,18-,19?/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid?

[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid has a molecular weight of 577.63 g/mol, XLogP of 0.56, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamothioic S-acid is sourced from PubChem (CID 118700038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).