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

C29H39F3N2O8S — CID 56594080

IUPAC[4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]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)OC(C)(C)C
InChIInChI=1S/C29H39F3N2O8S/c1-27(2,3)40-25(36)33-21(16-19-10-8-7-9-11-19)18-24(35)23(34-26(37)41-28(4,5)6)17-20-12-14-22(15-13-20)42-43(38,39)29(30,31)32/h7-15,21,23-24,35H,16-18H2,1-6H3,(H,33,36)(H,34,37)/t21-,23-,24-/m0/s1
InChIKeyTVVMRGGBVNCOSX-XWGVYQGASA-N
MW632.70 g/mol
LogP5.24
Rot. Bonds11

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

[4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate (PubChem CID 56594080) has the molecular formula C29H39F3N2O8S and a molecular weight of 632.70 g/mol. Its IUPAC name is [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate
PubChem CID56594080
Molecular FormulaC29H39F3N2O8S
Molecular Weight632.70 g/mol
Exact Mass632.24
IUPAC Name[4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]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)OC(C)(C)C
InChIInChI=1S/C29H39F3N2O8S/c1-27(2,3)40-25(36)33-21(16-19-10-8-7-9-11-19)18-24(35)23(34-26(37)41-28(4,5)6)17-20-12-14-22(15-13-20)42-43(38,39)29(30,31)32/h7-15,21,23-24,35H,16-18H2,1-6H3,(H,33,36)(H,34,37)/t21-,23-,24-/m0/s1
InChIKeyTVVMRGGBVNCOSX-XWGVYQGASA-N
XLogP5.24
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 55.24
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-hydroxyphenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 455713
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R)-2-hydroxy-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 44294611
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-1,1-dimethyl-ethoxy)carbonylamino]-4-(4-hydroxyphenyl)butyl]amino]propyl]carbamate
CID 481933
tert-butyl N-[(1S,2R)-1-benzyl-3-[[(E,2R,3R)-3-(tert-butoxycarbonylamino)-2-hydroxy-6-(4-hydroxyphenyl)hex-5-enyl]amino]-2-hydroxy-propyl]carbamate
CID 6475783
Boc-D-Tyr(Tf)(Tf)-ol
CID 10763442
N4-benzyloxycarbonyl-N1-tert-butoxycarbonyl-2,2-difluoro-3-hydroxy-5-phenyl-1,4-pentanediamine
CID 14134906
(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345424
2-(Phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 22452165
[4-[2-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
CID 23404351
4-{(2s,3s,5s)-2-{[(Benzyloxy)carbonyl] amino}-5-[(tert-butoxycarbonyl)amino]-3-hydroxy-6-phenylhexyl}phenyl trifluoromethanesulfonate
CID 56594882
[2-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(2,2-dimethylpropyl)phenyl] trifluoromethanesulfonate
CID 58590969
[4-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl] trifluoromethanesulfonate
CID 59131609

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate (CID 56594080) is [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]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)OC(C)(C)C.
What is the InChIKey of [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is TVVMRGGBVNCOSX-XWGVYQGASA-N. The full InChI is InChI=1S/C29H39F3N2O8S/c1-27(2,3)40-25(36)33-21(16-19-10-8-7-9-11-19)18-24(35)23(34-26(37)41-28(4,5)6)17-20-12-14-22(15-13-20)42-43(38,39)29(30,31)32/h7-15,21,23-24,35H,16-18H2,1-6H3,(H,33,36)(H,34,37)/t21-,23-,24-/m0/s1.
What are the key properties of [4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate?
[4-[(2S,3S,5S)-3-hydroxy-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 632.70 g/mol, XLogP of 5.24, 11 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-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56594080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).