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

C36H55N7O6 — CID 59386037

IUPACN-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCCCCC(CNc1ccc([N+](=O)[O-])c2nonc12)NC(O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C36H55N7O6/c1-3-4-5-6-7-8-9-10-11-12-16-22-32(44)37-25-18-17-21-29(40-36(46)35(45)39-27(2)28-19-14-13-15-20-28)26-38-30-23-24-31(43(47)48)34-33(30)41-49-42-34/h13-15,19-20,23-24,27,29,36,38,40,46H,3-12,16-18,21-22,25-26H2,1-2H3,(H,37,44)(H,39,45)
InChIKeyRVBSYHDXKSWINW-UHFFFAOYSA-N
MW681.88 g/mol
LogP6.68
Rot. Bonds26

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

N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide (PubChem CID 59386037) has the molecular formula C36H55N7O6 and a molecular weight of 681.88 g/mol. Its IUPAC name is N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide.

Molecular Properties

Compound NameN-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide
PubChem CID59386037
Molecular FormulaC36H55N7O6
Molecular Weight681.88 g/mol
Exact Mass681.42
IUPAC NameN-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NCCCCC(CNc1ccc([N+](=O)[O-])c2nonc12)NC(O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C36H55N7O6/c1-3-4-5-6-7-8-9-10-11-12-16-22-32(44)37-25-18-17-21-29(40-36(46)35(45)39-27(2)28-19-14-13-15-20-28)26-38-30-23-24-31(43(47)48)34-33(30)41-49-42-34/h13-15,19-20,23-24,27,29,36,38,40,46H,3-12,16-18,21-22,25-26H2,1-2H3,(H,37,44)(H,39,45)
InChIKeyRVBSYHDXKSWINW-UHFFFAOYSA-N
XLogP6.68
TPSA184.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 56.68
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-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide?
The IUPAC name of N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide (CID 59386037) is N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide.
What is the SMILES notation for N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide?
The canonical SMILES for N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCCCCC(CNc1ccc([N+](=O)[O-])c2nonc12)NC(O)C(=O)NC(C)c1ccccc1.
What is the InChIKey of N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide?
The InChIKey is RVBSYHDXKSWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N7O6/c1-3-4-5-6-7-8-9-10-11-12-16-22-32(44)37-25-18-17-21-29(40-36(46)35(45)39-27(2)28-19-14-13-15-20-28)26-38-30-23-24-31(43(47)48)34-33(30)41-49-42-34/h13-15,19-20,23-24,27,29,36,38,40,46H,3-12,16-18,21-22,25-26H2,1-2H3,(H,37,44)(H,39,45).
What are the key properties of N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide?
N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide has a molecular weight of 681.88 g/mol, XLogP of 6.68, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide is sourced from PubChem (CID 59386037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).