1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate

C44H48N2O7S — CID 89136383

IUPAC1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
SMILESC/C=C(\C)OC(=O)[C@@H](CCCOS(=O)(=O)c1cccc2cccnc12)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H48N2O7S/c1-6-32(2)52-41(47)34(21-18-30-51-54(49,50)39-28-16-19-33-20-17-29-45-40(33)39)31-38(42(48)53-43(3,4)5)46-44(35-22-10-7-11-23-35,36-24-12-8-13-25-36)37-26-14-9-15-27-37/h6-17,19-20,22-29,34,38,46H,18,21,30-31H2,1-5H3/b32-6+/t34-,38-/m0/s1
InChIKeyDMUUABKLZMQKDU-ZFQPSZHCSA-N
MW748.94 g/mol
LogP8.49
Rot. Bonds16

About 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate

1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate (PubChem CID 89136383) has the molecular formula C44H48N2O7S and a molecular weight of 748.94 g/mol. Its IUPAC name is 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
PubChem CID89136383
Molecular FormulaC44H48N2O7S
Molecular Weight748.94 g/mol
Exact Mass748.32
IUPAC Name1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
SMILESC/C=C(\C)OC(=O)[C@@H](CCCOS(=O)(=O)c1cccc2cccnc12)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H48N2O7S/c1-6-32(2)52-41(47)34(21-18-30-51-54(49,50)39-28-16-19-33-20-17-29-45-40(33)39)31-38(42(48)53-43(3,4)5)46-44(35-22-10-7-11-23-35,36-24-12-8-13-25-36)37-26-14-9-15-27-37/h6-17,19-20,22-29,34,38,46H,18,21,30-31H2,1-5H3/b32-6+/t34-,38-/m0/s1
InChIKeyDMUUABKLZMQKDU-ZFQPSZHCSA-N
XLogP8.49
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,4S)-2-(3-naphthalen-1-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate
CID 71468534
ditert-butyl 2-[3-(4-phenylphenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioate
CID 78077921
ditert-butyl (4R)-2-(3-hydroxypropyl)-4-(tritylamino)pentanedioate
CID 90354025
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
ditert-butyl 2-(3-(19F)fluoropropyl)-4-(tritylamino)pentanedioate
CID 71468936
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-(tritylamino)pentanedioate
CID 71469051
(2S,4S)-7-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(tritylamino)heptanoic acid
CID 71002744
(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
CID 89120259
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
tert-butyl (2S)-3-anilino-2-(tritylamino)propanoate
CID 68992813
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
The IUPAC name of 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate (CID 89136383) is 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
The canonical SMILES for 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate is C/C=C(\C)OC(=O)[C@@H](CCCOS(=O)(=O)c1cccc2cccnc12)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
The InChIKey is DMUUABKLZMQKDU-ZFQPSZHCSA-N. The full InChI is InChI=1S/C44H48N2O7S/c1-6-32(2)52-41(47)34(21-18-30-51-54(49,50)39-28-16-19-33-20-17-29-45-40(33)39)31-38(42(48)53-43(3,4)5)46-44(35-22-10-7-11-23-35,36-24-12-8-13-25-36)37-26-14-9-15-27-37/h6-17,19-20,22-29,34,38,46H,18,21,30-31H2,1-5H3/b32-6+/t34-,38-/m0/s1.
What are the key properties of 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate?
1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate has a molecular weight of 748.94 g/mol, XLogP of 8.49, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-en-2-yl] 5-O-tert-butyl (2S,4S)-2-(3-quinolin-8-ylsulfonyloxypropyl)-4-(tritylamino)pentanedioate is sourced from PubChem (CID 89136383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).