[4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate

C32H37F3N2O8S — CID 56594882

IUPAC[4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H37F3N2O8S/c1-31(2,3)44-30(40)36-25(18-22-10-6-4-7-11-22)20-28(38)27(37-29(39)43-21-24-12-8-5-9-13-24)19-23-14-16-26(17-15-23)45-46(41,42)32(33,34)35/h4-17,25,27-28,38H,18-21H2,1-3H3,(H,36,40)(H,37,39)/t25-,27-,28-/m0/s1
InChIKeySPKFUAJRRWWWLW-MYKRZTLLSA-N
MW666.72 g/mol
LogP5.64
Rot. Bonds13

About [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate

[4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate (PubChem CID 56594882) has the molecular formula C32H37F3N2O8S and a molecular weight of 666.72 g/mol. Its IUPAC name is [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate
PubChem CID56594882
Molecular FormulaC32H37F3N2O8S
Molecular Weight666.72 g/mol
Exact Mass666.22
IUPAC Name[4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H37F3N2O8S/c1-31(2,3)44-30(40)36-25(18-22-10-6-4-7-11-22)20-28(38)27(37-29(39)43-21-24-12-8-5-9-13-24)19-23-14-16-26(17-15-23)45-46(41,42)32(33,34)35/h4-17,25,27-28,38H,18-21H2,1-3H3,(H,36,40)(H,37,39)/t25-,27-,28-/m0/s1
InChIKeySPKFUAJRRWWWLW-MYKRZTLLSA-N
XLogP5.64
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate (CID 56594882) is [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SPKFUAJRRWWWLW-MYKRZTLLSA-N. The full InChI is InChI=1S/C32H37F3N2O8S/c1-31(2,3)44-30(40)36-25(18-22-10-6-4-7-11-22)20-28(38)27(37-29(39)43-21-24-12-8-5-9-13-24)19-23-14-16-26(17-15-23)45-46(41,42)32(33,34)35/h4-17,25,27-28,38H,18-21H2,1-3H3,(H,36,40)(H,37,39)/t25-,27-,28-/m0/s1.
What are the key properties of [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 666.72 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-(phenylmethoxycarbonylamino)hexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56594882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).