2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide

C31H44N2O7S — CID 5277580

IUPAC2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H44N2O7S/c1-6-8-10-11-14-27(32-31(36)26-13-12-15-28(34)30(26)40-20-9-7-2)29(35)22-33(21-23(3)4)41(37,38)25-18-16-24(39-5)17-19-25/h6-7,12-13,15-19,23,27,29,34-35H,1-2,8-11,14,20-22H2,3-5H3,(H,32,36)/t27-,29+/m0/s1
InChIKeyJNRAGFTUEPPSIB-LMSSTIIKSA-N
MW588.77 g/mol
LogP4.91
Rot. Bonds19

About 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide

2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide (PubChem CID 5277580) has the molecular formula C31H44N2O7S and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide.

Molecular Properties

Compound Name2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide
PubChem CID5277580
Molecular FormulaC31H44N2O7S
Molecular Weight588.77 g/mol
Exact Mass588.29
IUPAC Name2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H44N2O7S/c1-6-8-10-11-14-27(32-31(36)26-13-12-15-28(34)30(26)40-20-9-7-2)29(35)22-33(21-23(3)4)41(37,38)25-18-16-24(39-5)17-19-25/h6-7,12-13,15-19,23,27,29,34-35H,1-2,8-11,14,20-22H2,3-5H3,(H,32,36)/t27-,29+/m0/s1
InChIKeyJNRAGFTUEPPSIB-LMSSTIIKSA-N
XLogP4.91
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide?
The IUPAC name of 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide (CID 5277580) is 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide.
What is the SMILES notation for 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide?
The canonical SMILES for 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide is C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide?
The InChIKey is JNRAGFTUEPPSIB-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H44N2O7S/c1-6-8-10-11-14-27(32-31(36)26-13-12-15-28(34)30(26)40-20-9-7-2)29(35)22-33(21-23(3)4)41(37,38)25-18-16-24(39-5)17-19-25/h6-7,12-13,15-19,23,27,29,34-35H,1-2,8-11,14,20-22H2,3-5H3,(H,32,36)/t27-,29+/m0/s1.
What are the key properties of 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide?
2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide has a molecular weight of 588.77 g/mol, XLogP of 4.91, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide is sourced from PubChem (CID 5277580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).