(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

C34H40N2O6 — CID 10460704

IUPAC(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
SMILESO=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1
InChIInChI=1S/C34H40N2O6/c37-32(27-13-5-2-6-14-27)31-23-25-17-19-28(20-18-25)42-22-10-8-16-30(34(39)36-40)29(33(38)35-31)15-7-9-21-41-24-26-11-3-1-4-12-26/h1-6,11-14,17-20,29-31,40H,7-10,15-16,21-24H2,(H,35,38)(H,36,39)/t29-,30+,31+/m1/s1
InChIKeyBBTXFWMJLNETND-AYQJTBPPSA-N
MW572.70 g/mol
LogP5.28
Rot. Bonds10

About (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (PubChem CID 10460704) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
PubChem CID10460704
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Name(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
SMILESO=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1
InChIInChI=1S/C34H40N2O6/c37-32(27-13-5-2-6-14-27)31-23-25-17-19-28(20-18-25)42-22-10-8-16-30(34(39)36-40)29(33(38)35-31)15-7-9-21-41-24-26-11-3-1-4-12-26/h1-6,11-14,17-20,29-31,40H,7-10,15-16,21-24H2,(H,35,38)(H,36,39)/t29-,30+,31+/m1/s1
InChIKeyBBTXFWMJLNETND-AYQJTBPPSA-N
XLogP5.28
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 159104135
(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 102462661
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138705664
(6S,7R,10S)-6-N-hydroxy-10-N-[(2S)-1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 11763342
tert-butyl N-[(5S)-5-[[(6S,7R,10S)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]-6-(methylamino)-6-oxohexyl]carbamate
CID 10865129
(6S,7R,10S)-10-N-[2-[2-[2-[2-[3-[2-[2-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]propylamino]ethoxy]ethoxy]ethoxy]ethyl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097072
(6S,7R,10S)-10-(5-fluoropentanoyl)-6-(2-hydroxyacetyl)-7-(2-methylpropyl)-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
CID 148736760
oxan-2-one;5-phenylmethoxypentanoic acid
CID 159909942
benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 58115108
tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate
CID 10370281
(6S,7R,10R)-7-hexyl-6-[(hydroxyamino)oxymethyl]-10-methyl-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-trien-8-one
CID 59966088
methyl 4-(4-phenylmethoxybutyl)pyrrolidine-2-carboxylate
CID 142090727

Frequently Asked Questions

What is the IUPAC name of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
The IUPAC name of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (CID 10460704) is (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.
What is the SMILES notation for (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
The canonical SMILES for (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1.
What is the InChIKey of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
The InChIKey is BBTXFWMJLNETND-AYQJTBPPSA-N. The full InChI is InChI=1S/C34H40N2O6/c37-32(27-13-5-2-6-14-27)31-23-25-17-19-28(20-18-25)42-22-10-8-16-30(34(39)36-40)29(33(38)35-31)15-7-9-21-41-24-26-11-3-1-4-12-26/h1-6,11-14,17-20,29-31,40H,7-10,15-16,21-24H2,(H,35,38)(H,36,39)/t29-,30+,31+/m1/s1.
What are the key properties of (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide has a molecular weight of 572.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is sourced from PubChem (CID 10460704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).