[3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

C31H36F3N5O7S — CID 6539272

IUPAC[3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C31H36F3N5O7S/c1-19(2)27(39-29(42)23-13-6-7-14-36-23)30(43)38-24(16-20-9-4-3-5-10-20)26(40)18-37-25(28(35)41)17-21-11-8-12-22(15-21)46-47(44,45)31(32,33)34/h3-15,19,24-27,37,40H,16-18H2,1-2H3,(H2,35,41)(H,38,43)(H,39,42)/t24-,25-,26-,27-/m0/s1
InChIKeySWSGGJCLZRKYQH-FWEHEUNISA-N
MW679.72 g/mol
LogP1.84
Rot. Bonds16

About [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

[3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (PubChem CID 6539272) has the molecular formula C31H36F3N5O7S and a molecular weight of 679.72 g/mol. Its IUPAC name is [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
PubChem CID6539272
Molecular FormulaC31H36F3N5O7S
Molecular Weight679.72 g/mol
Exact Mass679.23
IUPAC Name[3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C31H36F3N5O7S/c1-19(2)27(39-29(42)23-13-6-7-14-36-23)30(43)38-24(16-20-9-4-3-5-10-20)26(40)18-37-25(28(35)41)17-21-11-8-12-22(15-21)46-47(44,45)31(32,33)34/h3-15,19,24-27,37,40H,16-18H2,1-2H3,(H2,35,41)(H,38,43)(H,39,42)/t24-,25-,26-,27-/m0/s1
InChIKeySWSGGJCLZRKYQH-FWEHEUNISA-N
XLogP1.84
TPSA189.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.72
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (CID 6539272) is [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O.
What is the InChIKey of [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SWSGGJCLZRKYQH-FWEHEUNISA-N. The full InChI is InChI=1S/C31H36F3N5O7S/c1-19(2)27(39-29(42)23-13-6-7-14-36-23)30(43)38-24(16-20-9-4-3-5-10-20)26(40)18-37-25(28(35)41)17-21-11-8-12-22(15-21)46-47(44,45)31(32,33)34/h3-15,19,24-27,37,40H,16-18H2,1-2H3,(H2,35,41)(H,38,43)(H,39,42)/t24-,25-,26-,27-/m0/s1.
What are the key properties of [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
[3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate has a molecular weight of 679.72 g/mol, XLogP of 1.84, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-3-amino-2-[[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 6539272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).