[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate

C31H43F3N4O9S — CID 59305698

IUPAC[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H43F3N4O9S/c1-29(2,3)25(36-27(41)45-7)26(40)37-38(18-21-11-9-8-10-12-21)19-24(39)23(35-28(42)46-30(4,5)6)17-20-13-15-22(16-14-20)47-48(43,44)31(32,33)34/h8-16,23-25,39H,17-19H2,1-7H3,(H,35,42)(H,36,41)(H,37,40)/t23-,24-,25+/m0/s1
InChIKeyAOSKQRJGIGHVKQ-CCDWMCETSA-N
MW704.77 g/mol
LogP4.02
Rot. Bonds13

About [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate

[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate (PubChem CID 59305698) has the molecular formula C31H43F3N4O9S and a molecular weight of 704.77 g/mol. Its IUPAC name is [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
PubChem CID59305698
Molecular FormulaC31H43F3N4O9S
Molecular Weight704.77 g/mol
Exact Mass704.27
IUPAC Name[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H43F3N4O9S/c1-29(2,3)25(36-27(41)45-7)26(40)37-38(18-21-11-9-8-10-12-21)19-24(39)23(35-28(42)46-30(4,5)6)17-20-13-15-22(16-14-20)47-48(43,44)31(32,33)34/h8-16,23-25,39H,17-19H2,1-7H3,(H,35,42)(H,36,41)(H,37,40)/t23-,24-,25+/m0/s1
InChIKeyAOSKQRJGIGHVKQ-CCDWMCETSA-N
XLogP4.02
TPSA172.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.77
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate (CID 59305698) is [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
The InChIKey is AOSKQRJGIGHVKQ-CCDWMCETSA-N. The full InChI is InChI=1S/C31H43F3N4O9S/c1-29(2,3)25(36-27(41)45-7)26(40)37-38(18-21-11-9-8-10-12-21)19-24(39)23(35-28(42)46-30(4,5)6)17-20-13-15-22(16-14-20)47-48(43,44)31(32,33)34/h8-16,23-25,39H,17-19H2,1-7H3,(H,35,42)(H,36,41)(H,37,40)/t23-,24-,25+/m0/s1.
What are the key properties of [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate has a molecular weight of 704.77 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-4-[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59305698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).