3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate

C33H40N2O7S — CID 170438810

IUPAC3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CCCS(=O)(=O)[O-]
InChIInChI=1S/C33H40N2O7S/c1-35(2,21-12-22-43(38,39)40)20-11-10-19-31(32(36)41-23-25-13-4-3-5-14-25)34-33(37)42-24-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h3-9,13-18,30-31H,10-12,19-24H2,1-2H3,(H-,34,37,38,39,40)/t31-/m0/s1
InChIKeyXWDPHNBRWAKMJZ-HKBQPEDESA-N
MW608.76 g/mol
LogP4.82
Rot. Bonds15

About 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate

3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 170438810) has the molecular formula C33H40N2O7S and a molecular weight of 608.76 g/mol. Its IUPAC name is 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
PubChem CID170438810
Molecular FormulaC33H40N2O7S
Molecular Weight608.76 g/mol
Exact Mass608.26
IUPAC Name3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CCCS(=O)(=O)[O-]
InChIInChI=1S/C33H40N2O7S/c1-35(2,21-12-22-43(38,39)40)20-11-10-19-31(32(36)41-23-25-13-4-3-5-14-25)34-33(37)42-24-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h3-9,13-18,30-31H,10-12,19-24H2,1-2H3,(H-,34,37,38,39,40)/t31-/m0/s1
InChIKeyXWDPHNBRWAKMJZ-HKBQPEDESA-N
XLogP4.82
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate (CID 170438810) is 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is XWDPHNBRWAKMJZ-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N2O7S/c1-35(2,21-12-22-43(38,39)40)20-11-10-19-31(32(36)41-23-25-13-4-3-5-14-25)34-33(37)42-24-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h3-9,13-18,30-31H,10-12,19-24H2,1-2H3,(H-,34,37,38,39,40)/t31-/m0/s1.
What are the key properties of 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate?
3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 608.76 g/mol, XLogP of 4.82, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-6-phenylmethoxyhexyl]-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 170438810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).