5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide

C54H50N4O7 — CID 132837505

IUPAC5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide
SMILESCCCCCCOc1cc(C(=O)N[C@@H](CO)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)N[C@@H](CO)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C54H50N4O7/c1-2-3-4-5-24-65-42-26-40(51(61)57-45(30-59)53(63)55-28-38-18-16-36-14-12-32-8-6-10-34-20-22-43(38)49(36)47(32)34)25-41(27-42)52(62)58-46(31-60)54(64)56-29-39-19-17-37-15-13-33-9-7-11-35-21-23-44(39)50(37)48(33)35/h6-23,25-27,45-46,59-60H,2-5,24,28-31H2,1H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t45-,46-/m0/s1
InChIKeySJFPMXYDLVRHPZ-ZYBCLOSLSA-N
MW867.01 g/mol
LogP8.25
Rot. Bonds18

About 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide

5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 132837505) has the molecular formula C54H50N4O7 and a molecular weight of 867.01 g/mol. Its IUPAC name is 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide
PubChem CID132837505
Molecular FormulaC54H50N4O7
Molecular Weight867.01 g/mol
Exact Mass866.37
IUPAC Name5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide
SMILESCCCCCCOc1cc(C(=O)N[C@@H](CO)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)N[C@@H](CO)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C54H50N4O7/c1-2-3-4-5-24-65-42-26-40(51(61)57-45(30-59)53(63)55-28-38-18-16-36-14-12-32-8-6-10-34-20-22-43(38)49(36)47(32)34)25-41(27-42)52(62)58-46(31-60)54(64)56-29-39-19-17-37-15-13-33-9-7-11-35-21-23-44(39)50(37)48(33)35/h6-23,25-27,45-46,59-60H,2-5,24,28-31H2,1H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t45-,46-/m0/s1
InChIKeySJFPMXYDLVRHPZ-ZYBCLOSLSA-N
XLogP8.25
TPSA166.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.01
LogP ≤ 58.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide (CID 132837505) is 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide is CCCCCCOc1cc(C(=O)N[C@@H](CO)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)N[C@@H](CO)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is SJFPMXYDLVRHPZ-ZYBCLOSLSA-N. The full InChI is InChI=1S/C54H50N4O7/c1-2-3-4-5-24-65-42-26-40(51(61)57-45(30-59)53(63)55-28-38-18-16-36-14-12-32-8-6-10-34-20-22-43(38)49(36)47(32)34)25-41(27-42)52(62)58-46(31-60)54(64)56-29-39-19-17-37-15-13-33-9-7-11-35-21-23-44(39)50(37)48(33)35/h6-23,25-27,45-46,59-60H,2-5,24,28-31H2,1H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t45-,46-/m0/s1.
What are the key properties of 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide?
5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 867.01 g/mol, XLogP of 8.25, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-1-N,3-N-bis[(2S)-3-hydroxy-1-oxo-1-(pyren-1-ylmethylamino)propan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 132837505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).