5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide

C29H49IN4O7S — CID 172566988

IUPAC5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1.[I-]
InChIInChI=1S/C29H48N4O7S.HI/c1-9-10-11-12-18-37-25-24(31-41-32-25)21-14-13-17-33(8,19-21)20-38-26(35)22(30-27(36)40-29(5,6)7)15-16-23(34)39-28(2,3)4;/h14,22H,9-13,15-20H2,1-8H3;1H/t22-,33?;/m0./s1
InChIKeyCUAKRTLQFQKMHY-DRHVDYARSA-N
MW724.70 g/mol
LogP2.25
Rot. Bonds14

About 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide

5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide (PubChem CID 172566988) has the molecular formula C29H49IN4O7S and a molecular weight of 724.70 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide
PubChem CID172566988
Molecular FormulaC29H49IN4O7S
Molecular Weight724.70 g/mol
Exact Mass724.24
IUPAC Name5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1.[I-]
InChIInChI=1S/C29H48N4O7S.HI/c1-9-10-11-12-18-37-25-24(31-41-32-25)21-14-13-17-33(8,19-21)20-38-26(35)22(30-27(36)40-29(5,6)7)15-16-23(34)39-28(2,3)4;/h14,22H,9-13,15-20H2,1-8H3;1H/t22-,33?;/m0./s1
InChIKeyCUAKRTLQFQKMHY-DRHVDYARSA-N
XLogP2.25
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide
CID 172567058
2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid
CID 57000720
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]hexadecyl 3-methylbutanoate iodide
CID 172567030
3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
CID 177224638
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate
CID 177226184
1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
CID 169008532
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide?
The IUPAC name of 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide (CID 172566988) is 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide.
What is the SMILES notation for 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide?
The canonical SMILES for 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide is CCCCCCOc1nsnc1C1=CCC[N+](C)(COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1.[I-].
What is the InChIKey of 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide?
The InChIKey is CUAKRTLQFQKMHY-DRHVDYARSA-N. The full InChI is InChI=1S/C29H48N4O7S.HI/c1-9-10-11-12-18-37-25-24(31-41-32-25)21-14-13-17-33(8,19-21)20-38-26(35)22(30-27(36)40-29(5,6)7)15-16-23(34)39-28(2,3)4;/h14,22H,9-13,15-20H2,1-8H3;1H/t22-,33?;/m0./s1.
What are the key properties of 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide?
5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide has a molecular weight of 724.70 g/mol, XLogP of 2.25, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide is sourced from PubChem (CID 172566988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).