(6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

C30H42N4O7S — CID 10886557

IUPAC(6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C30H42N4O7S/c1-2-3-4-5-7-25-26(29(36)34-38)8-6-19-41-23-13-9-22(10-14-23)20-27(33-28(25)35)30(37)32-18-17-21-11-15-24(16-12-21)42(31,39)40/h9-16,25-27,38H,2-8,17-20H2,1H3,(H,32,37)(H,33,35)(H,34,36)(H2,31,39,40)/t25-,26+,27+/m1/s1
InChIKeySXBZTLRVZAYLRM-PVHODMMVSA-N
MW602.75 g/mol
LogP2.60
Rot. Bonds11

About (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

(6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (PubChem CID 10886557) has the molecular formula C30H42N4O7S and a molecular weight of 602.75 g/mol. Its IUPAC name is (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.

Molecular Properties

Compound Name(6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
PubChem CID10886557
Molecular FormulaC30H42N4O7S
Molecular Weight602.75 g/mol
Exact Mass602.28
IUPAC Name(6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C30H42N4O7S/c1-2-3-4-5-7-25-26(29(36)34-38)8-6-19-41-23-13-9-22(10-14-23)20-27(33-28(25)35)30(37)32-18-17-21-11-15-24(16-12-21)42(31,39)40/h9-16,25-27,38H,2-8,17-20H2,1H3,(H,32,37)(H,33,35)(H,34,36)(H2,31,39,40)/t25-,26+,27+/m1/s1
InChIKeySXBZTLRVZAYLRM-PVHODMMVSA-N
XLogP2.60
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.75
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The IUPAC name of (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (CID 10886557) is (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.
What is the SMILES notation for (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The canonical SMILES for (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is CCCCCC[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The InChIKey is SXBZTLRVZAYLRM-PVHODMMVSA-N. The full InChI is InChI=1S/C30H42N4O7S/c1-2-3-4-5-7-25-26(29(36)34-38)8-6-19-41-23-13-9-22(10-14-23)20-27(33-28(25)35)30(37)32-18-17-21-11-15-24(16-12-21)42(31,39)40/h9-16,25-27,38H,2-8,17-20H2,1H3,(H,32,37)(H,33,35)(H,34,36)(H2,31,39,40)/t25-,26+,27+/m1/s1.
What are the key properties of (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
(6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide has a molecular weight of 602.75 g/mol, XLogP of 2.60, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S)-7-hexyl-6-N-hydroxy-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is sourced from PubChem (CID 10886557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).