[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate

C32H44F3N3O9S — CID 56594081

IUPAC[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H44F3N3O9S/c1-30(2,3)26(38-28(41)45-7)27(40)37-24(18-21-13-15-23(16-14-21)47-48(43,44)32(33,34)35)25(39)19-22(17-20-11-9-8-10-12-20)36-29(42)46-31(4,5)6/h8-16,22,24-26,39H,17-19H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)/t22-,24-,25-,26+/m0/s1
InChIKeyYWZPDORSBKOHDO-ZCLKUGBOSA-N
MW703.78 g/mol
LogP4.60
Rot. Bonds13

About [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate

[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate (PubChem CID 56594081) has the molecular formula C32H44F3N3O9S and a molecular weight of 703.78 g/mol. Its IUPAC name is [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate
PubChem CID56594081
Molecular FormulaC32H44F3N3O9S
Molecular Weight703.78 g/mol
Exact Mass703.28
IUPAC Name[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H44F3N3O9S/c1-30(2,3)26(38-28(41)45-7)27(40)37-24(18-21-13-15-23(16-14-21)47-48(43,44)32(33,34)35)25(39)19-22(17-20-11-9-8-10-12-20)36-29(42)46-31(4,5)6/h8-16,22,24-26,39H,17-19H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)/t22-,24-,25-,26+/m0/s1
InChIKeyYWZPDORSBKOHDO-ZCLKUGBOSA-N
XLogP4.60
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.78
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate (CID 56594081) is [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is YWZPDORSBKOHDO-ZCLKUGBOSA-N. The full InChI is InChI=1S/C32H44F3N3O9S/c1-30(2,3)26(38-28(41)45-7)27(40)37-24(18-21-13-15-23(16-14-21)47-48(43,44)32(33,34)35)25(39)19-22(17-20-11-9-8-10-12-20)36-29(42)46-31(4,5)6/h8-16,22,24-26,39H,17-19H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)/t22-,24-,25-,26+/m0/s1.
What are the key properties of [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 703.78 g/mol, XLogP of 4.60, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,5S)-3-hydroxy-2-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56594081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).