N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide

C38H57N7O7 — CID 59385870

IUPACN-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)NC(O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C38H57N7O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33(46)39-27-20-19-23-31(41-30-25-26-32(45(50)51)35-34(30)43-52-44-35)36(47)42-38(49)37(48)40-28(2)29-21-16-15-17-22-29/h15-17,21-22,25-26,28,31,38,41,49H,3-14,18-20,23-24,27H2,1-2H3,(H,39,46)(H,40,48)(H,42,47)
InChIKeyCSTIHAQSMUHQTF-UHFFFAOYSA-N
MW723.92 g/mol
LogP6.99
Rot. Bonds27

About N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide

N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide (PubChem CID 59385870) has the molecular formula C38H57N7O7 and a molecular weight of 723.92 g/mol. Its IUPAC name is N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide.

Molecular Properties

Compound NameN-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide
PubChem CID59385870
Molecular FormulaC38H57N7O7
Molecular Weight723.92 g/mol
Exact Mass723.43
IUPAC NameN-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)NC(O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C38H57N7O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33(46)39-27-20-19-23-31(41-30-25-26-32(45(50)51)35-34(30)43-52-44-35)36(47)42-38(49)37(48)40-28(2)29-21-16-15-17-22-29/h15-17,21-22,25-26,28,31,38,41,49H,3-14,18-20,23-24,27H2,1-2H3,(H,39,46)(H,40,48)(H,42,47)
InChIKeyCSTIHAQSMUHQTF-UHFFFAOYSA-N
XLogP6.99
TPSA201.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide?
The IUPAC name of N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide (CID 59385870) is N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide.
What is the SMILES notation for N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide?
The canonical SMILES for N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)NC(O)C(=O)NC(C)c1ccccc1.
What is the InChIKey of N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide?
The InChIKey is CSTIHAQSMUHQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N7O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33(46)39-27-20-19-23-31(41-30-25-26-32(45(50)51)35-34(30)43-52-44-35)36(47)42-38(49)37(48)40-28(2)29-21-16-15-17-22-29/h15-17,21-22,25-26,28,31,38,41,49H,3-14,18-20,23-24,27H2,1-2H3,(H,39,46)(H,40,48)(H,42,47).
What are the key properties of N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide?
N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide has a molecular weight of 723.92 g/mol, XLogP of 6.99, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 59385870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).