S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid

C22H30F3N3O5S — CID 175781668

IUPACS-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)CN(C[C@@H]1CCNC1=O)C(=O)SCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3S.C2HF3O2/c1-14(2)10-17(21)18(24)12-23(11-16-8-9-22-19(16)25)20(26)27-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-17H,8-13,21H2,1-2H3,(H,22,25);(H,6,7)/t16-,17-;/m0./s1
InChIKeyOWFKNZHDCUKKCC-QJHJCNPRSA-N
MW505.56 g/mol
LogP3.05
Rot. Bonds9

About S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid

S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid (PubChem CID 175781668) has the molecular formula C22H30F3N3O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid
PubChem CID175781668
Molecular FormulaC22H30F3N3O5S
Molecular Weight505.56 g/mol
Exact Mass505.19
IUPAC NameS-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)CN(C[C@@H]1CCNC1=O)C(=O)SCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3S.C2HF3O2/c1-14(2)10-17(21)18(24)12-23(11-16-8-9-22-19(16)25)20(26)27-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-17H,8-13,21H2,1-2H3,(H,22,25);(H,6,7)/t16-,17-;/m0./s1
InChIKeyOWFKNZHDCUKKCC-QJHJCNPRSA-N
XLogP3.05
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid (CID 175781668) is S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)C(=O)CN(C[C@@H]1CCNC1=O)C(=O)SCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid?
The InChIKey is OWFKNZHDCUKKCC-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H29N3O3S.C2HF3O2/c1-14(2)10-17(21)18(24)12-23(11-16-8-9-22-19(16)25)20(26)27-13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-17H,8-13,21H2,1-2H3,(H,22,25);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid?
S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid has a molecular weight of 505.56 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N-[(3S)-3-amino-5-methyl-2-oxohexyl]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamothioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175781668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).